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

• ChemBase编号: 333620
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)C)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H30N2O2/c1-17-5-8-20(13-18(17)2)23-14-21-16-26(15-19-6-9-22(29-3)10-7-19)24(28)25(21)11-4-12-27(23)25/h5-10,13,21,23H,4,11-12,14-16H2,1-3H3/t21-,23-,25-/m0/s1
• InChIKey: BEBWNDMTMBOBSG-RSEQLOHWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3,4-dimethylphenyl)-2-(4-methoxybenzyl)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): 1.0572035
• LogD (pH = 7.4): 2.634876
• Log P: 4.2743845
• 摩尔折射率: 115.9615 cm^3
• 极化性: 44.93921 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: 4.53
• LOG S: -3.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3