2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 656219
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(c(cc(n1)C)C)C#N
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(c1C#N)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-6-13(2)19-17(16(12)7-18)21-9-14(15(10-21)11-23)8-20(3)4-5-22/h6,14-15,22-23H,4-5,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: HEXFRSVCGQOXLN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9691052
• LogD (pH = 7.4): -1.3788272
• Log P: 0.32310638
• 摩尔折射率: 92.1606 cm^3
• 极化性: 34.548195 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.04
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6