4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 623022
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(C(=O)N2CCN(C(=O)C3CCC3)CCC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCCN(CC1)C(=O)C1CCC1)F
• InChI: InChI=1S/C20H24FN3O3/c21-14-5-6-17-15(11-14)16(12-18(25)22-17)20(27)24-8-2-7-23(9-10-24)19(26)13-3-1-4-13/h5-6,11,13,16H,1-4,7-10,12H2,(H,22,25)
• InChIKey: CLDAGLOEAITJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-6-fluoro-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88081294
• LogD (pH = 7.4): 0.88081324
• Log P: 0.88081336
• 摩尔折射率: 99.4447 cm^3
• 极化性: 37.267056 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: 1.43
• LOG S: -3.14
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2