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

• ChemBase编号: 827244
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(C)cccc1)CCc1ccccc1)CCC2
• Canonical SMILES: Cc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C24H28N2O/c1-18-8-5-6-11-21(18)22-16-20-17-25(15-12-19-9-3-2-4-10-19)23(27)24(20)13-7-14-26(22)24/h2-6,8-11,20,22H,7,12-17H2,1H3/t20-,22-,24-/m0/s1
• InChIKey: SMUUKDWUSHWBCF-SSPYTLHUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-methylphenyl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-methylphenyl)-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-methylphenyl)-2-(2-phenylethyl)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): 0.8767594
• LogD (pH = 7.4): 2.2951593
• Log P: 4.2072954
• 摩尔折射率: 109.2121 cm^3
• 极化性: 42.52433 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4