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

• ChemBase编号: 416098
• 分子式: C24H25F3N2O
• 平均质量: 414.4633096
• 单一同位素质量: 414.19189809
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(C(F)(F)F)ccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O/c25-24(26,27)19-9-4-8-18(14-19)21-15-20-16-28(13-10-17-6-2-1-3-7-17)22(30)23(20)11-5-12-29(21)23/h1-4,6-9,14,20-21H,5,10-13,15-16H2/t20-,21-,23-/m0/s1
• InChIKey: XXVQBJUDXIEQLO-FUDKSRODSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2-phenylethyl)-5-[3-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2-phenylethyl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-phenylethyl)-5-[3-(trifluoromethyl)phenyl]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): 2.3597
• LogD (pH = 7.4): 4.0738363
• Log P: 4.5717225
• 摩尔折射率: 110.1446 cm^3
• 极化性: 41.67155 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4