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

• ChemBase编号: 531387
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1nc(oc1C)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-13-4-3-5-15(10-13)19-22-17(14(2)28-19)12-24-8-6-21(7-9-24)16(20(26)27)11-18(25)23-21/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: UFAMREVZCVPWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.017183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4482427
• LogD (pH = 7.4): -1.5912439
• Log P: -1.4455719
• 摩尔折射率: 113.7768 cm^3
• 极化性: 40.331886 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: 1.33
• LOG S: -3.13
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4