(5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 338788
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(cc(c4)Cl)OC)OC)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COc1c(OC)cc(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1)Cl
• InChI: InChI=1S/C23H25ClN2O3/c1-28-20-13-16(24)12-18(21(20)29-2)19-11-15-14-25(17-7-4-3-5-8-17)22(27)23(15)9-6-10-26(19)23/h3-5,7-8,12-13,15,19H,6,9-11,14H2,1-2H3/t15-,19-,23-/m0/s1
• InChIKey: HMBCGSKNUKVJLP-FOMLIJIXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-chloro-2,3-dimethoxyphenyl)-2-phenylhexahydro-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): 1.9775969
• LogD (pH = 7.4): 3.4350927
• Log P: 3.6274002
• 摩尔折射率: 112.3121 cm^3
• 极化性: 43.932354 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2