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

• ChemBase编号: 442131
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCCC)C(=O)N(CC)CC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H32N4O3/c1-5-8-9-24-13-15(11-17(24)20(27)23(6-2)7-3)22-19(26)16-12-21-14(4)10-18(16)25/h10,12,15,17H,5-9,11,13H2,1-4H3,(H,21,25)(H,22,26)/t15-,17+/m1/s1
• InChIKey: JSEVXZFIBSSKAG-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.131307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84285444
• LogD (pH = 7.4): 0.61937404
• Log P: 0.8145113
• 摩尔折射率: 107.6307 cm^3
• 极化性: 40.78786 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.41
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8