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

• ChemBase编号: 341103
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C(=O)OC)cc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C25H28N2O3/c1-17-6-3-4-7-20(17)15-26-16-21-14-22(27-13-5-12-25(21,27)24(26)29)18-8-10-19(11-9-18)23(28)30-2/h3-4,6-11,21-22H,5,12-16H2,1-2H3/t21-,22-,25-/m0/s1
• InChIKey: YWOIDTJRYDFLCK-HWBMXIPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate
• IUPAC传统名: methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate
• 别名: methyl 4-[(3aS*,5S*,9aS*)-2-(2-methylbenzyl)-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): 1.0318655
• LogD (pH = 7.4): 2.7798905
• Log P: 3.922111
• 摩尔折射率: 116.4824 cm^3
• 极化性: 45.063812 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: 4.08
• LOG S: -3.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4