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

• ChemBase编号: 711319
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnc(C#N)cc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(nc1)C#N)CC
• InChI: InChI=1S/C17H23N5O2/c1-4-22(5-2)17(24)15-8-14(11-21(15)3)20-16(23)12-6-7-13(9-18)19-10-12/h6-7,10,14-15H,4-5,8,11H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: KDBATVVIFVFTRT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.706192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2533864
• LogD (pH = 7.4): -0.018417608
• Log P: 0.082647674
• 摩尔折射率: 90.7542 cm^3
• 极化性: 34.545475 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.13
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5