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

• ChemBase编号: 605605
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(=O)n(c1)C)CC
• InChI: InChI=1S/C17H26N4O3/c1-5-21(6-2)17(24)14-9-13(11-19(14)3)18-16(23)12-7-8-15(22)20(4)10-12/h7-8,10,13-14H,5-6,9,11H2,1-4H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: OXQHTJMLKJGURP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5039108
• LogD (pH = 7.4): -1.0738155
• Log P: -0.8968633
• 摩尔折射率: 93.1885 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 72.96 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: -1.24
• LOG S: -1.89
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5