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

• ChemBase编号: 378888
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(c3cc(C(=O)O)ccn3)ccn2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-23-9-2-5-19(17(23)27)6-10-24(12-19)18-21-8-4-14(22-18)15-11-13(16(25)26)3-7-20-15/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,25,26)
• InChIKey: FAUXPLVDCRMPNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6461787
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26042247
• LogD (pH = 7.4): -1.6999109
• Log P: 1.3633434
• 摩尔折射率: 99.2013 cm^3
• 极化性: 38.406693 Å^3
• 极化表面积: 99.52 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3