8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 327640
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c(c(cc(n1)C)C)C(=O)O)CC2
• Canonical SMILES: Cc1cc(C)c(c(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H23N3O5/c1-10-8-11(2)19-15(14(10)17(25)26)21-6-4-18(5-7-21)12(16(23)24)9-13(22)20(18)3/h8,12H,4-7,9H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: MZIYHUFNWZBJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-carboxy-4,6-dimethylpyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6873589
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2476456
• LogD (pH = 7.4): -4.9443183
• Log P: -1.5852741
• 摩尔折射率: 94.1252 cm^3
• 极化性: 35.2333 Å^3
• 极化表面积: 111.04 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: 0.44
• LOG S: -2.21
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 3