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

• ChemBase编号: 475950
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C15H19N3O4/c1-10-4-5-11(13(19)20)12(16-10)18-7-3-6-15(9-18)8-17(2)14(21)22-15/h4-5H,3,6-9H2,1-2H3,(H,19,20)
• InChIKey: JROFDKOJXHDWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• 别名: 6-methyl-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: 2.9749517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7064849
• LogD (pH = 7.4): -1.1981102
• Log P: -0.6973817
• 摩尔折射率: 79.5366 cm^3
• 极化性: 29.933922 Å^3
• 极化表面积: 82.97 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: 1
• Log P: 0.55
• LOG S: -1.9
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2