6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 750454
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C(=O)(c1cnc(C#N)cc1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C13H16N4O2/c1-17-7-11(4-12(17)8-18)16-13(19)9-2-3-10(5-14)15-6-9/h2-3,6,11-12,18H,4,7-8H2,1H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: RMHSMZBWHZZZGT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.689575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8033185
• LogD (pH = 7.4): -1.0892812
• Log P: -0.5916523
• 摩尔折射率: 69.774 cm^3
• 极化性: 26.599342 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.45
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 3