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

• ChemBase编号: 506671
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(c2nccc(C#N)c2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nccc(c1)C#N)C
• InChI: InChI=1S/C15H22N4O2/c1-18(4-5-20)8-13-9-19(10-14(13)11-21)15-6-12(7-16)2-3-17-15/h2-3,6,13-14,20-21H,4-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: JIXFTOSOMOAUAT-ZIAGYGMSSA-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]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]isonicotinonitrile

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): -3.5686555
• LogD (pH = 7.4): -2.0230181
• Log P: -0.32168517
• 摩尔折射率: 82.5279 cm^3
• 极化性: 31.021847 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: -0.89
• LOG S: 0.18
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6