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

• ChemBase编号: 437677
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(cc(c4)Cl)OC)OC)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1c(OC)cc(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-27-19-12-15(23)11-17(20(19)28-2)18-10-14-13-24(16-6-3-4-7-16)21(26)22(14)8-5-9-25(18)22/h11-12,14,16,18H,3-10,13H2,1-2H3/t14-,18-,22-/m0/s1
• InChIKey: LIJGOYGBGCMICU-SDYXESRWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-cyclopentyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-cyclopentyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-chloro-2,3-dimethoxyphenyl)-2-cyclopentylhexahydro-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): 1.5239556
• LogD (pH = 7.4): 3.0694728
• Log P: 3.3241436
• 摩尔折射率: 108.9477 cm^3
• 极化性: 42.84086 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: 3.78
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2