N-{1,9-dioxaspiro[5.5]undecan-4-yl}-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 412242
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H21FN2O4/c20-15-3-1-2-13-16(15)21-11-14(17(13)23)18(24)22-12-4-7-26-19(10-12)5-8-25-9-6-19/h1-3,11-12H,4-10H2,(H,21,23)(H,22,24)
• InChIKey: OYIOPUOXPFTMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1393166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93336314
• LogD (pH = 7.4): 0.52982634
• Log P: 0.9427493
• 摩尔折射率: 94.8689 cm^3
• 极化性: 35.371967 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 2