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

• ChemBase编号: 735649
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(no1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1onc(c1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-13-2-4-14(5-3-13)17-10-15(27-22-17)12-23-8-6-20(7-9-23)16(19(25)26)11-18(24)21-20/h2-5,10,16H,6-9,11-12H2,1H3,(H,21,24)(H,25,26)
• InChIKey: ANRFLVXMWLMJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0486336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4133195
• LogD (pH = 7.4): -1.4674457
• Log P: -1.4067636
• 摩尔折射率: 99.422 cm^3
• 极化性: 39.234222 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4