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

• ChemBase编号: 558441
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CC)C)c(c(cc(n1)C)C)C#N
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(c1C#N)C)C
• InChI: InChI=1S/C17H26N4O/c1-5-20(4)8-14-9-21(10-15(14)11-22)17-16(7-18)12(2)6-13(3)19-17/h6,14-15,22H,5,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: DMBIAAIBMFAQKA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.6169 cm^3
• 极化性: 33.92139 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0775456
• LogD (pH = 7.4): -0.80423456
• Log P: 1.3700163

Provided by Chembridge

• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.71