8-chloro-N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]quinoline-2-carboxamide

• ChemBase编号: 320047
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)CC)C(=O)NCC)ccc2c1c(Cl)ccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H23ClN4O2/c1-3-21-19(26)16-10-13(11-24(16)4-2)22-18(25)15-9-8-12-6-5-7-14(20)17(12)23-15/h5-9,13,16H,3-4,10-11H2,1-2H3,(H,21,26)(H,22,25)/t13-,16-/m0/s1
• InChIKey: NQIIBSMWXUPBGI-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]quinoline-2-carboxamide
• 别名: 8-chloro-N-{(3S,5S)-1-ethyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}quinoline-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.737084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6564694
• LogD (pH = 7.4): 1.8834078
• Log P: 1.9822472
• 摩尔折射率: 101.0189 cm^3
• 极化性: 40.250904 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5