(5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 586024
• 分子式: C21H21ClFN3O
• 平均质量: 385.8623432
• 单一同位素质量: 385.13571821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(Cl)cccc1F)Cc1cnccc1)CCC2
• Canonical SMILES: Fc1cccc(c1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1)Cl
• InChI: InChI=1S/C21H21ClFN3O/c22-16-5-1-6-17(23)19(16)18-10-15-13-25(12-14-4-2-8-24-11-14)20(27)21(15)7-3-9-26(18)21/h1-2,4-6,8,11,15,18H,3,7,9-10,12-13H2/t15-,18-,21-/m0/s1
• InChIKey: QWULVHLMKFBIMM-XERREHJYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-chloro-6-fluorophenyl)-2-(3-pyridinylmethyl)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): 1.325415
• LogD (pH = 7.4): 2.7706578
• Log P: 2.9342868
• 摩尔折射率: 102.2802 cm^3
• 极化性: 39.53074 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3