N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 509323
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)NCC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H24N4O3/c1-4-20-19(26)16-8-12(10-23(16)3)21-18(25)14-9-17(24)22-15-6-5-11(2)7-13(14)15/h5-7,9,12,16H,4,8,10H2,1-3H3,(H,20,26)(H,21,25)(H,22,24)/t12-,16-/m0/s1
• InChIKey: LKMDWKLEBBVLOI-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)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: 13.605465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.887541
• LogD (pH = 7.4): 0.3475983
• Log P: 0.44871178
• 摩尔折射率: 100.9216 cm^3
• 极化性: 37.712025 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: -0.13
• LOG S: -3.0
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4