[(1R,3S,3aS,6aR)-3-(2,5-dimethoxyphenyl)-5-methyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 434410
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)C)(CC(C)C)CO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-13(2)9-20(12-23)17-11-22(3)10-16(17)19(21-20)15-8-14(24-4)6-7-18(15)25-5/h6-8,13,16-17,19,21,23H,9-12H2,1-5H3/t16-,17+,19-,20+/m1/s1
• InChIKey: UVJIMHUQJGUEMF-BWPNAZKDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-3-(2,5-dimethoxyphenyl)-5-methyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-(2,5-dimethoxyphenyl)-5-methyl-1-(2-methylpropyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-3-(2,5-dimethoxyphenyl)-1-isobutyl-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.76505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2831302
• LogD (pH = 7.4): -1.0312049
• Log P: 1.753194
• 摩尔折射率: 99.7864 cm^3
• 极化性: 39.672455 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.12
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6