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

• ChemBase编号: 622242
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C17H21N3O3/c1-10-3-4-15-13(5-10)14(7-16(22)19-15)17(23)18-11-6-12(9-21)20(2)8-11/h3-5,7,11-12,21H,6,8-9H2,1-2H3,(H,18,23)(H,19,22)/t11-,12+/m1/s1
• InChIKey: UMWWGJVWSJIGJE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6049595
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1040838
• LogD (pH = 7.4): -0.34089258
• Log P: 0.35489583
• 摩尔折射率: 89.5867 cm^3
• 极化性: 33.435734 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -1.88
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3