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

• ChemBase编号: 843792
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C(F)(F)F)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)17-6-4-16(5-7-17)19-11-18-14-27(13-15-3-1-9-26-12-15)20(29)21(18)8-2-10-28(19)21/h1,3-7,9,12,18-19H,2,8,10-11,13-14H2/t18-,19-,21-/m0/s1
• InChIKey: IKVSUOLXSCXSHS-ZJOUEHCJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-pyridinylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.103043936
• LogD (pH = 7.4): 1.884015
• Log P: 3.065389
• 摩尔折射率: 103.2327 cm^3
• 极化性: 38.980976 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3