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

• ChemBase编号: 440761
• 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(C(=O)Cc1c(onc1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c1-9-11(10(2)24-18-9)7-14(21)19-5-3-16(4-6-19)12(15(22)23)8-13(20)17-16/h12H,3-8H2,1-2H3,(H,17,20)(H,22,23)
• InChIKey: FQQMTKMERZMYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6454334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.351999
• LogD (pH = 7.4): -4.8228974
• Log P: -1.4936714
• 摩尔折射率: 83.8608 cm^3
• 极化性: 31.744574 Å^3
• 极化表面积: 112.74 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: -1.27
• LOG S: -1.87
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3