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

• ChemBase编号: 360947
• 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)CCCCc1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C21H28N2O4/c1-22-19(25)15-17(20(26)27)21(22)11-13-23(14-12-21)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,26,27)
• InChIKey: AYJFVKKABLLBFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.21849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06702523
• LogD (pH = 7.4): -1.6525613
• Log P: 1.3682337
• 摩尔折射率: 101.3773 cm^3
• 极化性: 39.36836 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.95
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6