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

• ChemBase编号: 861189
• 分子式: C23H24ClFN2O
• 平均质量: 398.9008632
• 单一同位素质量: 398.1561193
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(Cl)cccc1F)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C23H24ClFN2O/c1-15-6-2-3-7-16(15)13-26-14-17-12-20(21-18(24)8-4-9-19(21)25)27-11-5-10-23(17,27)22(26)28/h2-4,6-9,17,20H,5,10-14H2,1H3/t17-,20-,23-/m0/s1
• InChIKey: ARNNNQVPBFTDGO-NYDSKATKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-chloro-6-fluorophenyl)-2-(2-methylbenzyl)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): 2.9869978
• LogD (pH = 7.4): 4.4622393
• Log P: 4.665381
• 摩尔折射率: 109.4783 cm^3
• 极化性: 42.173306 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: 4.97
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3