6-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 751046
• 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)NC(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H26N4O3/c1-11(2)21-20(27)17-8-13(10-24(17)4)22-19(26)15-9-18(25)23-16-6-5-12(3)7-14(15)16/h5-7,9,11,13,17H,8,10H2,1-4H3,(H,21,27)(H,22,26)(H,23,25)/t13-,17+/m1/s1
• InChIKey: WSIIXPBDDKAIMV-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.604738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.50488985
• LogD (pH = 7.4): 0.7565044
• Log P: 0.8652868
• 摩尔折射率: 105.3404 cm^3
• 极化性: 39.54967 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.4
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4