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

• ChemBase编号: 744352
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1([C@@H]2[C@H]3[C@@H]([C@](N2)(CCO)CO)CN(C3)C)c(n(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cnn(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O3/c1-14-17(10-22-25(14)15-4-6-16(28-3)7-5-15)20-18-11-24(2)12-19(18)21(13-27,23-20)8-9-26/h4-7,10,18-20,23,26-27H,8-9,11-13H2,1-3H3/t18-,19+,20-,21+/m1/s1
• InChIKey: DFKLRJCITUHOIE-MHTWAQMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.97604
• LogD (pH = 7.4): -2.5542276
• Log P: -0.04481528
• 摩尔折射率: 109.5701 cm^3
• 极化性: 42.928055 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.9
• LOG S: -1.78
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6