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

• ChemBase编号: 467509
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H17N5O4/c23-14(24)11-1-5-18-13(9-11)12-2-6-19-15(21-12)22-7-3-17(4-8-22)10-20-16(25)26-17/h1-2,5-6,9H,3-4,7-8,10H2,(H,20,25)(H,23,24)
• InChIKey: QIARJHOGWOBTMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 90.9582 cm^3
• 极化性: 35.457863 Å^3
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6472733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8107626
• LogD (pH = 7.4): -2.2502544
• Log P: 0.8101078