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

• ChemBase编号: 413731
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)CC)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)CC
• InChI: InChI=1S/C18H28N4O2/c1-4-21(5-6-23)9-15-10-22(11-16(15)12-24)18-17(8-19)13(2)7-14(3)20-18/h7,15-16,23-24H,4-6,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: IQOFHYOKGJNNQK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.6
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.7141545
• LogD (pH = 7.4): -1.2888453
• Log P: 0.67991436
• 摩尔折射率: 96.9092 cm^3
• 极化性: 36.38725 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.195459
• 质子受体: 6