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

• ChemBase编号: 764736
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(oc1)c1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N3O4/c1-22-17(24)11-16(19(25)26)20(22)7-9-23(10-8-20)12-15-13-27-18(21-15)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H,25,26)
• InChIKey: HCLLITKKTCWNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1670537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.883637
• LogD (pH = 7.4): -2.0823696
• Log P: -1.880347
• 摩尔折射率: 108.4826 cm^3
• 极化性: 38.64726 Å^3
• 极化表面积: 86.88 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: 1
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4