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

• ChemBase编号: 488249
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1c(C)cccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccccc1C)C1CCCC1
• InChI: InChI=1S/C21H28N2O/c1-15-7-2-5-10-18(15)19-13-16-14-22(17-8-3-4-9-17)20(24)21(16)11-6-12-23(19)21/h2,5,7,10,16-17,19H,3-4,6,8-9,11-14H2,1H3/t16-,19-,21-/m0/s1
• InChIKey: RIWXVXFRZOHDKC-LRQRDZAKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(2-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(2-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(2-methylphenyl)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): 0.25799596
• LogD (pH = 7.4): 1.7446609
• Log P: 3.548863
• 摩尔折射率: 96.2577 cm^3
• 极化性: 37.70227 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: 3.79
• LOG S: -3.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2