6-(4-fluorophenyl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid

• ChemBase编号: 318909
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(n1)N1CCCC2(C1)OC(=O)N(C2)C)C(=O)O
• InChI: InChI=1S/C20H20FN3O4/c1-23-11-20(28-19(23)27)9-2-10-24(12-20)17-15(18(25)26)7-8-16(22-17)13-3-5-14(21)6-4-13/h3-8H,2,9-12H2,1H3,(H,25,26)
• InChIKey: GXXYDWRFVUFZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-fluorophenyl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• 别名: 6-(4-fluorophenyl)-2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.032439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9684685
• LogD (pH = 7.4): 0.56505615
• Log P: 2.1339626
• 摩尔折射率: 99.9257 cm^3
• 极化性: 38.72366 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.73
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3