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

• ChemBase编号: 784956
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(c(cc1)OC)C)C)C)CCC2
• Canonical SMILES: COc1ccc(c(c1C)C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O2/c1-12-13(2)17(23-4)7-6-15(12)16-10-14-11-20(3)18(22)19(14)8-5-9-21(16)19/h6-7,14,16H,5,8-11H2,1-4H3/t14-,16-,19-/m0/s1
• InChIKey: KDNGEIBQWQMDLF-QOKNQOGYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-methoxy-2,3-dimethylphenyl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-methoxy-2,3-dimethylphenyl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-methoxy-2,3-dimethylphenyl)-2-methylhexahydro-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): -0.6554476
• LogD (pH = 7.4): 0.93379205
• Log P: 2.5499113
• 摩尔折射率: 91.3489 cm^3
• 极化性: 35.335106 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1