2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-[3-(2-methylpropoxy)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 577088
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@@H]12[C@@H]([C@](N[C@@H]1c1cc(OCC(C)C)ccc1)(CCO)CO)CN(C2)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1)OCC(C)C
• InChI: InChI=1S/C20H32N2O3/c1-14(2)12-25-16-6-4-5-15(9-16)19-17-10-22(3)11-18(17)20(13-24,21-19)7-8-23/h4-6,9,14,17-19,21,23-24H,7-8,10-13H2,1-3H3/t17-,18+,19-,20+/m1/s1
• InChIKey: RHDBJFAVFHVTAE-WCIQWLHISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-[3-(2-methylpropoxy)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-[3-(2-methylpropoxy)phenyl]-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-[(1R*,3S*,3aS*,6aR*)-1-(hydroxymethyl)-3-(3-isobutoxyphenyl)-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.731718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.285727
• LogD (pH = 7.4): -1.9975679
• Log P: 0.91410804
• 摩尔折射率: 99.8029 cm^3
• 极化性: 39.616554 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.76
• LOG S: -2.23
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7