(3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 391114
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-11-9-19(10-16(11,2)21)15(20)13-8-17-18-14(13)12-6-4-3-5-7-12/h8,11-12,21H,3-7,9-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
• InChIKey: NNNFRIQPSLFWIJ-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 11.184503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.838184
• LogD (pH = 7.4): 1.8382225
• Log P: 1.8382947
• 摩尔折射率: 82.3244 cm^3
• 极化性: 31.170288 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.5
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2