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

• ChemBase编号: 785327
• 分子式: C22H22ClFN2O
• 平均质量: 384.8742832
• 单一同位素质量: 384.14046923
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(F)cccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1F
• InChI: InChI=1S/C22H22ClFN2O/c23-17-6-3-5-15(11-17)13-25-14-16-12-20(18-7-1-2-8-19(18)24)26-10-4-9-22(16,26)21(25)27/h1-3,5-8,11,16,20H,4,9-10,12-14H2/t16-,20-,22-/m0/s1
• InChIKey: NYUDBOCWGIOCIM-BUKVSMQUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2-fluorophenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2-fluorophenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(2-fluorophenyl)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): 1.6824409
• LogD (pH = 7.4): 3.4468634
• Log P: 4.1519594
• 摩尔折射率: 104.4371 cm^3
• 极化性: 40.401215 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: 4.52
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3