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

• ChemBase编号: 324239
• 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(ccc(c1)F)F)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Fc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl)F
• InChI: InChI=1S/C22H21ClF2N2O/c23-16-4-1-3-14(9-16)12-26-13-15-10-20(18-11-17(24)5-6-19(18)25)27-8-2-7-22(15,27)21(26)28/h1,3-6,9,11,15,20H,2,7-8,10,12-13H2/t15-,20-,22-/m0/s1
• InChIKey: AYSCKRCIBCVZFH-LVWPNOBMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2,5-difluorophenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2,5-difluorophenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(2,5-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): 2.5065858
• LogD (pH = 7.4): 4.0455136
• Log P: 4.2946615
• 摩尔折射率: 104.6535 cm^3
• 极化性: 40.10436 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: 4.66
• LOG S: -4.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3