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

• ChemBase编号: 821768
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(c(cc1)OC)C)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H32N2O3/c1-17-18(2)24(31-4)11-10-22(17)23-14-20-16-27(15-19-6-8-21(30-3)9-7-19)25(29)26(20)12-5-13-28(23)26/h6-11,20,23H,5,12-16H2,1-4H3/t20-,23-,26-/m0/s1
• InChIKey: PCMZUIQNJBFRAG-CHZKFRDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9616366
• LogD (pH = 7.4): 2.5932992
• Log P: 4.116713
• 摩尔折射率: 122.4247 cm^3
• 极化性: 47.447342 Å^3
• 极化表面积: 42.01 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: 4.4
• LOG S: -3.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3