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

• ChemBase编号: 361929
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OC)cccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H25ClN2O2/c1-28-21-9-3-2-8-19(21)20-13-17-15-25(14-16-6-4-7-18(24)12-16)22(27)23(17)10-5-11-26(20)23/h2-4,6-9,12,17,20H,5,10-11,13-15H2,1H3/t17-,20-,23-/m0/s1
• InChIKey: VOKQPAYNIOZUTN-NYDSKATKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(2-methoxyphenyl)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): 1.0748442
• LogD (pH = 7.4): 2.8415928
• Log P: 3.851586
• 摩尔折射率: 110.6839 cm^3
• 极化性: 43.258816 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3