C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S, 4R)-(9 CI, ACI)

Pangunahing impormasyon:

Detalye ng produkto

Mga tag ng produkto

Mga pisikal na katangian

Mga pangunahing katangian ng pisikal	Halaga	Kundisyon
Molekular na timbang	641.75	-
Boiling point (hinulaang)	768.7 ± 60.0 ° C.	Pindutin: 760 Torr
Density (hinulaang)	1.237 ± 0.06 g/cm3	Temp: 20 ° C; Pindutin: 760 Torr
pka (hinulaang)	14.50 ± 0.40	Karamihan sa acidic temp: 25 ° C.

Iba pang mga pangalan at pagkakakilanlan

Canonical Smiles O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7
Isomeric Smiles C (OC [C@H] 1N (C (OCC2C = 3C (C = 4C2 = CC = CC4) = CC = CC3) = O) C [C@H] (O) C1) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1S/C41H39NO6/C1-45-33-20-16-29 (17-21-33) 41 (28-10-4-3-5-11-28,30-18-22-34 (46-2) 23-19-30) 48-26-31-24-32 (43) 25-42 (31) 40 ( 44) 47-27-39-37-14-8-6-12-35 (37) 36-13-7-9-15-38 (36) 39/H3-23,31-32,39,43H, 24-27H2,1-2H3/T31-, 32+/M0/S1
Inchi key
Qpxskgjqebdwes-ajqtzopksa-n
2 Iba pang mga pangalan para sa sangkap na ito
1-pyrrolidinecarboxylic acid, 2-[[bis (4-methoxyphenyl) phenylmethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)-(ZCI); 9h-fluoren-9-ylmethyl (2s, 4r) -2-[[bis (4-methoxyphenyl) phenylmethoxy] methyl] -4-hydroxy-1-pyrrolidinecarboxylate (ACI)

Hinulaang mga pag -aari

Magagamit ang mga pag -aari

Biological

Kemikal

Density

Lipinski

May kaugnayan sa istraktura

Thermal

Biological

Ari -arian	Halaga	Kundisyon	Pinagmulan
Bioconcentration factor	1.00 x 106	pH 1; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 2; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 3; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 4; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 5; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 6; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 7; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 8; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 9; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 10; Temp: 25 ° C.	(1) ACD

Kemikal

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	7.70 x 105	pH 1; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 2; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 3; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 4; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 5; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 6; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 7; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 8; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 9; Temp: 25 ° C.	(1) ACD
KOC	7.70 x 105	Ph 10; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
logd	8.29	pH 1; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 2; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 3; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 4; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 5; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 6; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 7; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 8; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 9; Temp: 25 ° C.	(1) ACD
logd	8.29	Ph 10; Temp: 25 ° C.	(1) ACD
Logp	8.289 ± 0.729	Temp: 25 ° C.	(1) ACD
Mass intrinsic solubility	4.7 x 10-6 g/l	Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 2; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 3; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 4; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 5; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 6; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 7; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 8; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 9; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Ph 10; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.7 x 10-6 g/l	Hindi nabuong tubig pH 7.00; Temp: 25 ° C.	(1) ACD
Molar intrinsic solubility	7.3 x 10-9 mol/l	Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 2; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 3; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 4; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 5; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 6; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 7; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 8; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
Molar solubility	7.3 x 10-9 mol/l	Ph 9; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Ph 10; Temp: 25 ° C.	(1) ACD
Molar solubility	7.3 x 10-9 mol/l	Hindi nabuong tubig pH 7.00; Temp: 25 ° C.	(1) ACD
Molekular na timbang	641.75
PKA	14.50 ± 0.40	Karamihan sa acidic temp: 25 ° C.	(1) ACD
PKA	-3.24 ± 0.60	Karamihan sa mga pangunahing temp: 25 ° C.	(1) ACD
Presyon ng singaw	7.42 x 10-25 Torr	Temp: 25 ° C.	(1) ACD

Density

Ari -arian	Halaga	Kundisyon	Pinagmulan
Density	1.237 ± 0.06 g/cm3	Temp: 20 ° C; Pindutin: 760 Torr	(1) ACD
Dami ng molar	518.4 ± 3.0 cm3/mol	Temp: 20 ° C; Pindutin: 760 Torr	(1) ACD

Lipinski

Ari -arian	Halaga	Kundisyon	Pinagmulan
Malayang rotatable bond	12		(1) ACD
H Mga Tanggap	7		(1) ACD
H donor	1		(1) ACD
H Donor/Acceptor Sum	8		(1) ACD
Logp	8.289 ± 0.729	Temp: 25 ° C.	(1) ACD
Molekular na timbang	641.75

May kaugnayan sa istraktura

Ari -arian	Halaga	Kundisyon	Pinagmulan
Polar Surface Area	77.5 A2	(1) ACD

Thermal

Ari -arian	Halaga	Kundisyon	Pinagmulan
Boiling point	768.7 ± 60.0 ° C.	Pindutin: 760 Torr	(1) ACD
Enthalpy ng singaw	117.42 ± 3.0 kJ/mol	Pindutin: 760 Torr	(1) ACD
Flash point	418.7 ± 32.9 ° C.		(1) ACD