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

• ChemBase编号: 433377
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(CCO)CO)CN(C2)C)c1n(cnc1)CC
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cncn1CC
• InChI: InChI=1S/C15H26N4O2/c1-3-19-10-16-6-13(19)14-11-7-18(2)8-12(11)15(9-21,17-14)4-5-20/h6,10-12,14,17,20-21H,3-5,7-9H2,1-2H3/t11-,12+,14+,15+/m1/s1
• InChIKey: SOYSLOARPGSWCT-DHMWGJHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731547
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.609389
• LogD (pH = 7.4): -4.0761094
• Log P: -1.7905087
• 摩尔折射率: 82.0731 cm^3
• 极化性: 31.999203 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.25
• LOG S: 0.53
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5