6-fluoro-4-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 532044
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H25FN4O3/c21-14-3-4-17-15(11-14)16(12-18(26)22-17)20(28)25-9-7-23(8-10-25)13-19(27)24-5-1-2-6-24/h3-4,11,16H,1-2,5-10,12-13H2,(H,22,26)
• InChIKey: QYWKXECKMNHXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-({4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5616617
• LogD (pH = 7.4): -0.11624104
• Log P: -0.106215306
• 摩尔折射率: 103.5491 cm^3
• 极化性: 38.796467 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.14
• LOG S: -3.0
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3