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

• ChemBase编号: 531245
• 分子式: C24H25ClN2O3
• 平均质量: 424.9199
• 单一同位素质量: 424.15537035
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C(=O)OC)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H25ClN2O3/c1-30-22(28)18-8-6-17(7-9-18)21-13-19-15-26(14-16-4-2-5-20(25)12-16)23(29)24(19)10-3-11-27(21)24/h2,4-9,12,19,21H,3,10-11,13-15H2,1H3/t19-,21-,24-/m0/s1
• InChIKey: HYSHBVZRHIIRBN-PTLVVNQVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1685938
• LogD (pH = 7.4): 2.9258037
• Log P: 4.0127344
• 摩尔折射率: 116.246 cm^3
• 极化性: 45.16633 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4