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

• ChemBase编号: 731090
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1CN1CCC2(C(C(=O)O)CC(=O)N2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1onc(n1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-12-4-2-3-5-13(12)17-20-16(27-22-17)11-23-8-6-19(7-9-23)14(18(25)26)10-15(24)21-19/h2-5,14H,6-11H2,1H3,(H,21,24)(H,25,26)
• InChIKey: NIXUYDXHNNUBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.005518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.462605
• LogD (pH = 7.4): -1.7811253
• Log P: -1.4704461
• 摩尔折射率: 108.6925 cm^3
• 极化性: 37.729046 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.18
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4