N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 670213
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H26N4O3/c1-4-24(5-2)20(27)17-10-13(12-23(17)3)21-19(26)15-11-18(25)22-16-9-7-6-8-14(15)16/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,21,26)(H,22,25)/t13-,17+/m1/s1
• InChIKey: XVKNELZMYDAMTD-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-2-oxo-1,2-dihydroquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.372214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0461453
• LogD (pH = 7.4): 0.3539538
• Log P: 0.5157744
• 摩尔折射率: 105.5257 cm^3
• 极化性: 39.62598 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: 0.25
• LOG S: -3.42
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5