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

• ChemBase编号: 490407
• 分子式: C15H19N3O6
• 平均质量: 337.32786
• 单一同位素质量: 337.12738534
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C(=O)C)CC2)occ1C(=O)O
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1occ(n1)C(=O)O
• InChI: InChI=1S/C15H19N3O6/c1-9(19)18-8-15(6-11(18)13(22)23)2-4-17(5-3-15)14-16-10(7-24-14)12(20)21/h7,11H,2-6,8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XANGGPAATQKQQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6918566
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4737954
• LogD (pH = 7.4): -5.767326
• Log P: 0.059573073
• 摩尔折射率: 80.5902 cm^3
• 极化性: 30.584131 Å^3
• 极化表面积: 124.18 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: 7
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.82
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 3