8-fluoro-2-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 834855
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H20FN3O3/c20-14-4-1-3-13-16(24)11-15(21-18(13)14)19(26)22-9-6-12(7-10-22)23-8-2-5-17(23)25/h1,3-4,11-12H,2,5-10H2,(H,21,24)
• InChIKey: VIPNRMPPUGFWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.298488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8348403
• LogD (pH = 7.4): 0.51311636
• Log P: 0.84137136
• 摩尔折射率: 96.7736 cm^3
• 极化性: 35.18547 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2