4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid

• ChemBase编号: 329095
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2cc(C(=O)O)ncc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-24-10-9-19-7-2-4-17(16(19)23)5-8-20(12-17)13-3-6-18-14(11-13)15(21)22/h3,6,11H,2,4-5,7-10,12H2,1H3,(H,21,22)
• InChIKey: QFKVCTWCDBTADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid
• 别名: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1916275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86795926
• LogD (pH = 7.4): -0.88433087
• Log P: -0.8674968
• 摩尔折射率: 88.8703 cm^3
• 极化性: 33.664898 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.99
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5