2-acetyl-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 770155
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1cc(c(cc1)C)C)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N2O4/c1-14-4-5-17(10-15(14)2)11-19(25)22-8-6-21(7-9-22)12-18(20(26)27)23(13-21)16(3)24/h4-5,10,18H,6-9,11-13H2,1-3H3,(H,26,27)
• InChIKey: UOGUSZZEQHRJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8587344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05854165
• LogD (pH = 7.4): -1.6474686
• Log P: 1.5869552
• 摩尔折射率: 102.1003 cm^3
• 极化性: 39.289837 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3