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

• ChemBase编号: 850168
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cccc(n1)C#N)CC
• InChI: InChI=1S/C16H24N4O2/c1-2-19(6-7-21)9-13-10-20(11-14(13)12-22)16-5-3-4-15(8-17)18-16/h3-5,13-14,21-22H,2,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: MUDKYFQIHQOZRO-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.9279675
• LogD (pH = 7.4): -1.5471873
• Log P: 0.42097312
• 摩尔折射率: 86.9045 cm^3
• 极化性: 32.865788 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: 15.19546
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -0.25
• LOG S: -0.46
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5