7-fluoro-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 506269
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H22FN3O2/c23-17-6-7-18-19(13-21(27)25-20(18)12-17)22(28)24-9-11-26-10-8-16(14-26)15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14H2,(H,24,28)(H,25,27)
• InChIKey: GPVSKTPNZYCWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32266164
• LogD (pH = 7.4): 1.424614
• Log P: 2.5708838
• 摩尔折射率: 108.3404 cm^3
• 极化性: 40.213634 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5