2-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 830883
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-22-11-18(27-17(22)26)4-8-23(9-5-18)16-20-7-3-13(21-16)14-10-12(15(24)25)2-6-19-14/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,24,25)
• InChIKey: ODLMIGFIMQCHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6472733
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5870865
• LogD (pH = 7.4): -2.026576
• Log P: 1.0337839
• 摩尔折射率: 95.8549 cm^3
• 极化性: 37.29013 Å^3
• 极化表面积: 108.75 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: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.49
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 3