8-[4-(4-ethylphenyl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 604008
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCc2ccc(cc2)CC)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCc1ccc(cc1)CCCC(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-2-16-6-8-17(9-7-16)4-3-5-19(24)23-12-10-21(11-13-23)14-18(20(25)26)22-15-21/h6-9,18,22H,2-5,10-15H2,1H3,(H,25,26)
• InChIKey: DYYHYESRBQOFGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7381971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32575983
• LogD (pH = 7.4): 0.32573682
• Log P: 0.32580018
• 摩尔折射率: 101.2962 cm^3
• 极化性: 39.66109 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.81
• LOG S: -6.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6