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

• ChemBase编号: 780332
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1([C@@H]2[C@H]3[C@@H]([C@](N2)(c2ccccc2)CO)CN(C3)C)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-14-19(15(2)25(23-14)9-10-26)20-17-11-24(3)12-18(17)21(13-27,22-20)16-7-5-4-6-8-16/h4-8,17-18,20,22,26-27H,9-13H2,1-3H3/t17-,18+,20+,21-/m1/s1
• InChIKey: HPNOBTCTTFAFDO-YXYSEUPNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596835
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.671125
• LogD (pH = 7.4): -2.1596746
• Log P: 0.2507811
• 摩尔折射率: 117.9873 cm^3
• 极化性: 41.415787 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: 0.36
• LOG S: -1.2
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5