8-acetyl-2-(2-methyl-2-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 823547
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)C(c1ccccc1)(C)C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C21H28N2O4/c1-15(24)22-11-9-21(10-12-22)13-17(18(25)26)23(14-21)19(27)20(2,3)16-7-5-4-6-8-16/h4-8,17H,9-14H2,1-3H3,(H,25,26)
• InChIKey: DHNTYOWJQIMRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0757403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22219385
• LogD (pH = 7.4): -1.4549202
• Log P: 1.6591129
• 摩尔折射率: 101.0934 cm^3
• 极化性: 39.44017 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: 1.46
• LOG S: -3.16
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3