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

• ChemBase编号: 494670
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(c(c1)OC)OC)OC)C)CCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O4/c1-20-11-13-10-14(21-7-5-6-19(13,21)18(20)22)12-8-15(23-2)17(25-4)16(9-12)24-3/h8-9,13-14H,5-7,10-11H2,1-4H3/t13-,14-,19-/m0/s1
• InChIKey: NBQQTZBGLKUVLR-NJSLBKSFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.131227
• LogD (pH = 7.4): 0.6129554
• Log P: 1.2077259
• 摩尔折射率: 94.1929 cm^3
• 极化性: 36.859905 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -0.87
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 1