8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 588161
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1cc(cc(c1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C21H28N2O4/c1-14-10-15(2)12-16(11-14)4-5-18(24)23-8-6-21(7-9-23)17(20(26)27)13-19(25)22(21)3/h10-12,17H,4-9,13H2,1-3H3,(H,26,27)
• InChIKey: QOMSDSQHWWQKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2521787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23650263
• LogD (pH = 7.4): -1.4913473
• Log P: 1.5059391
• 摩尔折射率: 102.2577 cm^3
• 极化性: 39.29112 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4