2-(2,2-diphenylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 710757
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C23H26N2O3/c26-21(20(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-16-23(11-13-24-14-12-23)15-19(25)22(27)28/h1-10,19-20,24H,11-16H2,(H,27,28)
• InChIKey: QLICXCFZDXIXEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.812288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14822344
• LogD (pH = 7.4): 0.15451963
• Log P: 0.15494259
• 摩尔折射率: 107.1215 cm^3
• 极化性: 41.961708 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4