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

• ChemBase编号: 450386
• 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](C[C@H]2CN1C1CCCC1)c1cc(c(cc1)C)C)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(c(c1)C)C)C1CCCC1
• InChI: InChI=1S/C22H30N2O/c1-15-8-9-17(12-16(15)2)20-13-18-14-23(19-6-3-4-7-19)21(25)22(18)10-5-11-24(20)22/h8-9,12,18-20H,3-7,10-11,13-14H2,1-2H3/t18-,20-,22-/m0/s1
• InChIKey: HHYYPTGYAVMHFP-VCOUNFBDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(3,4-dimethylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(3,4-dimethylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(3,4-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): 0.8580193
• LogD (pH = 7.4): 2.448295
• Log P: 4.0622845
• 摩尔折射率: 101.2989 cm^3
• 极化性: 39.467663 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