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

• ChemBase编号: 717678
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(onc1C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H23N3O4/c1-10-12(11(2)23-17-10)9-19-6-4-16(5-7-19)13(15(21)22)8-14(20)18(16)3/h13H,4-9H2,1-3H3,(H,21,22)
• InChIKey: NVXYCBNTYXKEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8364007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.333103
• LogD (pH = 7.4): -3.3800876
• Log P: -3.3294482
• 摩尔折射率: 84.377 cm^3
• 极化性: 31.970938 Å^3
• 极化表面积: 86.88 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: 1
• Log P: 0.1
• LOG S: -2.94
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3