2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase编号: 615472
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O2/c21-17-7-2-6-16-18(25)12-15(22-19(16)17)13-23-8-3-9-24(11-10-23)20(26)14-4-1-5-14/h2,6-7,12,14H,1,3-5,8-11,13H2,(H,22,25)
• InChIKey: GRUKNQQZMJIXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• 别名: 2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7840871
• LogD (pH = 7.4): 2.3347929
• Log P: 2.3512442
• 摩尔折射率: 97.384 cm^3
• 极化性: 38.73221 Å^3
• 极化表面积: 56.67 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: 2.76
• LOG S: -4.16
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3