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

• ChemBase编号: 445397
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c24-15-10-18(11-21-15)3-7-23(8-4-18)17-20-6-2-13(22-17)14-9-12(16(25)26)1-5-19-14/h1-2,5-6,9H,3-4,7-8,10-11H2,(H,21,24)(H,25,26)
• InChIKey: XVUUQHZXVPUPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6474965
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.99602145
• LogD (pH = 7.4): -2.4355114
• Log P: 0.62424475
• 摩尔折射率: 94.2528 cm^3
• 极化性: 36.57022 Å^3
• 极化表面积: 108.31 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: 2
• Log P: 0.55
• LOG S: -2.25
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3