2-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 748794
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCNCC3)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H20FN3O4/c20-13-3-1-2-11-15(13)22-9-12(16(11)24)17(25)23-10-19(4-6-21-7-5-19)8-14(23)18(26)27/h1-3,9,14,21H,4-8,10H2,(H,22,24)(H,26,27)
• InChIKey: VROVFSRTDXFAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(8-fluoro-4-oxo-1H-quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(8-fluoro-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.371487
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4652823
• LogD (pH = 7.4): -1.9110273
• Log P: -1.4633532
• 摩尔折射率: 96.3958 cm^3
• 极化性: 36.052914 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -3.12
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2