(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-methoxy-3-(methoxymethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 836999
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)COC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-30-16-19-12-18(7-8-23(19)31-2)22-13-20-15-27(14-17-5-3-6-21(26)11-17)24(29)25(20)9-4-10-28(22)25/h3,5-8,11-12,20,22H,4,9-10,13-16H2,1-2H3/t20-,22-,25-/m0/s1
• InChIKey: ZBMWBZXTMONHKT-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-methoxy-3-(methoxymethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-methoxy-3-(methoxymethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[4-methoxy-3-(methoxymethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.011464
• LogD (pH = 7.4): 2.7833319
• Log P: 3.7273629
• 摩尔折射率: 122.251 cm^3
• 极化性: 47.630615 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4