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

• ChemBase编号: 573251
• 分子式: C22H21ClF2N2O
• 平均质量: 402.8647464
• 单一同位素质量: 402.13104742
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(F)ccc1)F)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1F)F
• InChI: InChI=1S/C22H21ClF2N2O/c23-16-5-1-4-14(10-16)12-26-13-15-11-19(17-6-2-7-18(24)20(17)25)27-9-3-8-22(15,27)21(26)28/h1-2,4-7,10,15,19H,3,8-9,11-13H2/t15-,19-,22-/m0/s1
• InChIKey: GYZFXKQSRHYINY-OHEPNIRZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2,3-difluorophenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2,3-difluorophenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(2,3-difluorophenyl)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): 2.4922109
• LogD (pH = 7.4): 4.038949
• Log P: 4.2946615
• 摩尔折射率: 104.6535 cm^3
• 极化性: 40.101845 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: 4.59
• LOG S: -4.63
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3