8-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoline-2-carboxamide

• ChemBase编号: 316630
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)ccc2c1c(Cl)ccc2
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H18ClN3O2/c1-20-8-11(7-12(20)9-21)18-16(22)14-6-5-10-3-2-4-13(17)15(10)19-14/h2-6,11-12,21H,7-9H2,1H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: BAXOQJRFJKNSEA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoline-2-carboxamide
• 别名: 8-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.776006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67066723
• LogD (pH = 7.4): 1.0407418
• Log P: 1.5316232
• 摩尔折射率: 84.9354 cm^3
• 极化性: 34.13625 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.45
• LOG S: -3.62
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3