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

• ChemBase编号: 403996
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: C1(=O)[C@@]23N([C@H](c4c(ccc(c4)C)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Cc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C22H30N2O/c1-15-8-9-16(2)19(12-15)20-13-17-14-23(18-6-3-4-7-18)21(25)22(17)10-5-11-24(20)22/h8-9,12,17-18,20H,3-7,10-11,13-14H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: PRXCDYZMVWLTGA-XJABCFGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7481529
• LogD (pH = 7.4): 2.1969523
• Log P: 4.0622845
• 摩尔折射率: 101.2989 cm^3
• 极化性: 39.467693 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2