N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 780724
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c[nH]c(cc1=O)C)CC
• InChI: InChI=1S/C17H26N4O3/c1-5-21(6-2)17(24)14-8-12(10-20(14)4)19-16(23)13-9-18-11(3)7-15(13)22/h7,9,12,14H,5-6,8,10H2,1-4H3,(H,18,22)(H,19,23)/t12-,14+/m1/s1
• InChIKey: MJHTVEGXAIREPQ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.131232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4613513
• LogD (pH = 7.4): -0.5509341
• Log P: -0.5093877
• 摩尔折射率: 93.7571 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -1.41
• LOG S: -1.74
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5