N-benzyl-5-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 444101
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)CC
• InChI: InChI=1S/C25H34N4O3/c1-5-27(6-2)20-12-13-28(15-20)25(32)22-17-29(18(3)4)16-21(23(22)30)24(31)26-14-19-10-8-7-9-11-19/h7-11,16-18,20H,5-6,12-15H2,1-4H3,(H,26,31)
• InChIKey: SHVSTTFCNZSIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[3-(diethylamino)pyrrolidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-5-{[3-(diethylamino)-1-pyrrolidinyl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.041734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9326153
• LogD (pH = 7.4): 0.7830958
• Log P: 2.0667472
• 摩尔折射率: 127.2571 cm^3
• 极化性: 48.527714 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.41
• LOG S: -4.49
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4