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

• ChemBase编号: 861851
• 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]1c1cc(c(cc1)F)F)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H21ClF2N2O/c23-17-4-1-3-14(9-17)12-26-13-16-11-20(15-5-6-18(24)19(25)10-15)27-8-2-7-22(16,27)21(26)28/h1,3-6,9-10,16,20H,2,7-8,11-13H2/t16-,20-,22-/m0/s1
• InChIKey: KOIZLDXGHYWIHR-BUKVSMQUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3,4-difluorophenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3,4-difluorophenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(3,4-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): 2.3174078
• LogD (pH = 7.4): 3.9487596
• Log P: 4.2946615
• 摩尔折射率: 104.6535 cm^3
• 极化性: 40.102 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: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3