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

• ChemBase编号: 848904
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: C1(=O)[C@@]23N([C@H](c4cc(c(c(c4)OC)O)Cl)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1cc(cc(c1O)Cl)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H27ClN2O3/c1-27-18-10-13(9-16(22)19(18)25)17-11-14-12-23(15-5-2-3-6-15)20(26)21(14)7-4-8-24(17)21/h9-10,14-15,17,25H,2-8,11-12H2,1H3/t14-,17-,21-/m0/s1
• InChIKey: RKENAYCGBAQWRX-LFRPXUGBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyclopentyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyclopentyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyclopentylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 8.518364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2375623
• LogD (pH = 7.4): 2.8170092
• Log P: 2.9452195
• 摩尔折射率: 104.4654 cm^3
• 极化性: 40.95915 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2