2-(4-tert-butylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 738810
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H28N2O3/c1-19(2,3)15-6-4-14(5-7-15)17(23)22-13-20(8-10-21-11-9-20)12-16(22)18(24)25/h4-7,16,21H,8-13H2,1-3H3,(H,24,25)
• InChIKey: QOFMEQUFVGEZLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.355378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.041013405
• LogD (pH = 7.4): 0.04262971
• Log P: 0.043144282
• 摩尔折射率: 97.0665 cm^3
• 极化性: 37.603207 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3