2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 610182
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)Cc2nc(oc2C)c2ccccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-14-16(23-19(28-14)15-5-3-2-4-6-15)11-18(25)24-13-21(7-9-22-10-8-21)12-17(24)20(26)27/h2-6,17,22H,7-13H2,1H3,(H,26,27)
• InChIKey: JYULUIJMHFVQBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9488108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97912467
• LogD (pH = 7.4): -0.9702028
• Log P: -0.9698318
• 摩尔折射率: 113.0407 cm^3
• 极化性: 40.408264 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: 1.56
• LOG S: -3.33
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4