8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 664932
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H21N3O5/c1-24-13-8-17-10(6-12(13)20)9-19-4-2-16(3-5-19)11(15(22)23)7-14(21)18-16/h6,8,11H,2-5,7,9H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: YSEGPSRNIPWYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3801665
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7094142
• LogD (pH = 7.4): -4.366895
• Log P: -3.6898775
• 摩尔折射率: 84.0621 cm^3
• 极化性: 32.8626 Å^3
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -3.11
• LOG S: -0.3
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 4