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

• ChemBase编号: 544353
• 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)(CCO)CO)CN(C3)C)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-4-5-17(8-15(14)2)25-10-16(9-22-25)20-18-11-24(3)12-19(18)21(13-27,23-20)6-7-26/h4-5,8-10,18-20,23,26-27H,6-7,11-13H2,1-3H3/t18-,19+,20-,21+/m1/s1
• InChIKey: SMNNKRSTBWKSCZ-MHTWAQMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9784622
• LogD (pH = 7.4): -1.527441
• Log P: 0.94013745
• 摩尔折射率: 108.0396 cm^3
• 极化性: 42.18104 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: 1.52
• LOG S: -2.19
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5