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

• ChemBase编号: 349499
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(CCO)CO)CN(C2)C)c1c(OCC(=C)C)cccc1
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)12-25-18-7-5-4-6-15(18)19-16-10-22(3)11-17(16)20(13-24,21-19)8-9-23/h4-7,16-17,19,21,23-24H,1,8-13H2,2-3H3/t16-,17+,19-,20+/m1/s1
• InChIKey: ZNMHLJZFNYJQAK-BWPNAZKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]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-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-((1R*,3S*,3aS*,6aR*)-1-(hydroxymethyl)-5-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}octahydropyrrolo[3,4-c]pyrrol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.731625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.334603
• LogD (pH = 7.4): -1.8731004
• Log P: 0.644416
• 摩尔折射率: 99.5034 cm^3
• 极化性: 39.376244 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: 1.61
• LOG S: -2.09
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7