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

• ChemBase编号: 499946
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [C@H]12[C@H](N[C@@]([C@H]1CN(C2)C)(CCO)CO)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H28N4O2/c1-14-10-15(24-8-3-7-21-24)4-5-16(14)19-17-11-23(2)12-18(17)20(13-26,22-19)6-9-25/h3-5,7-8,10,17-19,22,25-26H,6,9,11-13H2,1-2H3/t17-,18+,19-,20+/m1/s1
• InChIKey: CRIJJIJXPQUEIR-WCIQWLHISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731818
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.884306
• LogD (pH = 7.4): -2.693771
• Log P: 0.42671606
• 摩尔折射率: 102.9984 cm^3
• 极化性: 40.417343 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: 1.02
• LOG S: -1.66
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5