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

• ChemBase编号: 745400
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnc(cc2)C)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C17H26N4O2/c1-5-21(6-2)17(23)15-9-14(11-20(15)4)19-16(22)13-8-7-12(3)18-10-13/h7-8,10,14-15H,5-6,9,11H2,1-4H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: DIDIYHNPQJOSNX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.233743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4286712
• LogD (pH = 7.4): -0.13985737
• Log P: -0.02792867
• 摩尔折射率: 89.9961 cm^3
• 极化性: 34.45744 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5