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

• ChemBase编号: 332785
• 分子式: C23H23ClF2N2O2
• 平均质量: 432.8907264
• 单一同位素质量: 432.14161211
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OC(F)F)cccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: FC(Oc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl)F
• InChI: InChI=1S/C23H23ClF2N2O2/c24-17-6-3-5-15(11-17)13-27-14-16-12-19(28-10-4-9-23(16,28)21(27)29)18-7-1-2-8-20(18)30-22(25)26/h1-3,5-8,11,16,19,22H,4,9-10,12-14H2/t16-,19-,23-/m0/s1
• InChIKey: VDFUYHNGNLOVCX-NVVBAYIOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[2-(difluoromethoxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[2-(difluoromethoxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[2-(difluoromethoxy)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6522439
• LogD (pH = 7.4): 4.3402042
• Log P: 4.7783446
• 摩尔折射率: 110.6928 cm^3
• 极化性: 42.71439 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5