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

• ChemBase编号: 724271
• 分子式: C25H25F3N2O
• 平均质量: 426.4740096
• 单一同位素质量: 426.19189809
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1ccc(C(F)(F)F)cc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)C(F)(F)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H25F3N2O/c26-25(27,28)19-8-6-16(7-9-19)22-14-20-15-29(23(31)24(20)10-3-11-30(22)24)21-12-17-4-1-2-5-18(17)13-21/h1-2,4-9,20-22H,3,10-15H2/t20-,22-,24-/m0/s1
• InChIKey: GLCUXRGGJDXLSX-SSPYTLHUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(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): 1.6600807
• LogD (pH = 7.4): 3.3711789
• Log P: 4.671378
• 摩尔折射率: 113.1244 cm^3
• 极化性: 42.784737 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2