2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxylic acid

• ChemBase编号: 848055
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)c(C(=O)O)cccn1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ncccc1C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-19-9-10-20(14-12(15(22)23)3-2-7-18-14)11-16(19)5-4-13(21)17-8-6-16/h2-3,7H,4-6,8-11H2,1H3,(H,17,21)(H,22,23)
• InChIKey: NOEZTXMVKVPUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxylic acid
• 别名: 2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.2212772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6715672
• LogD (pH = 7.4): -2.4890175
• Log P: -2.4770246
• 摩尔折射率: 86.6636 cm^3
• 极化性: 32.634148 Å^3
• 极化表面积: 85.77 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: -0.71
• LOG S: -2.23
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 2