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

• ChemBase编号: 769622
• 分子式: C15H19N3O6
• 平均质量: 337.32786
• 单一同位素质量: 337.12738534
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(co1)C(=O)O)CC2
• Canonical SMILES: OC(=O)c1coc(n1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C15H19N3O6/c1-17-12(19)6-9(13(20)21)15(17)2-4-18(5-3-15)7-11-16-10(8-24-11)14(22)23/h8-9H,2-7H2,1H3,(H,20,21)(H,22,23)
• InChIKey: GHJHMFPEJCFBJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3686757
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.2789855
• LogD (pH = 7.4): -7.379116
• Log P: -4.151279
• 摩尔折射率: 80.1144 cm^3
• 极化性: 30.936756 Å^3
• 极化表面积: 124.18 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: 8
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.36
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 4