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

• ChemBase编号: 603872
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: [C@H]12[C@@H](c3n[nH]c(c3)C(C)(C)C)N[C@@]([C@H]1CN(C2)C)(CCO)CO
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O2/c1-16(2,3)14-7-13(19-20-14)15-11-8-21(4)9-12(11)17(10-23,18-15)5-6-22/h7,11-12,15,18,22-23H,5-6,8-10H2,1-4H3,(H,19,20)/t11-,12+,15+,17+/m1/s1
• InChIKey: KBCSRURMQKISDM-LMMLAZSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81172
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.7541857
• LogD (pH = 7.4): -2.213361
• Log P: -0.16962135
• 摩尔折射率: 91.3792 cm^3
• 极化性: 35.67192 Å^3
• 极化表面积: 84.41 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: 4
• Log P: 0.21
• LOG S: -0.72
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5