1-methyl-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 671465
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nonc1C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nonc1C)C
• InChI: InChI=1S/C14H20N4O4/c1-9-11(16-22-15-9)8-18-5-3-14(4-6-18)10(13(20)21)7-12(19)17(14)2/h10H,3-8H2,1-2H3,(H,20,21)
• InChIKey: VXQCARRQJPEDDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.812196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.087778
• LogD (pH = 7.4): -4.5171885
• Log P: -4.0955195
• 摩尔折射率: 77.6337 cm^3
• 极化性: 29.40411 Å^3
• 极化表面积: 99.77 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: 1
• Log P: -0.69
• LOG S: -2.17
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3