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

• ChemBase编号: 350175
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H19N3O3/c1-19-8-11(7-12(19)9-20)17-15(21)13-6-10-4-2-3-5-14(10)18-16(13)22/h2-6,11-12,20H,7-9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m1/s1
• InChIKey: XEPDWOKTRHAKND-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.770054
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5672674
• LogD (pH = 7.4): -0.7992439
• Log P: -0.06236967
• 摩尔折射率: 84.6206 cm^3
• 极化性: 31.679792 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: 0.14
• LOG S: -2.83
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3