2-oxo-8-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 403567
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(n2c(nn1)cccc2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nnc2n1cccc2)C(=O)O
• InChI: InChI=1S/C15H17N5O3/c21-12-9-10(13(22)23)15(16-12)4-7-19(8-5-15)14-18-17-11-3-1-2-6-20(11)14/h1-3,6,10H,4-5,7-9H2,(H,16,21)(H,22,23)
• InChIKey: SSWHMWCKDFLHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9375288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.499277
• LogD (pH = 7.4): -4.08494
• Log P: -1.2170134
• 摩尔折射率: 83.7509 cm^3
• 极化性: 30.483562 Å^3
• 极化表面积: 99.83 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: 2
• Log P: -1.0
• LOG S: -1.96
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 2