2-benzoyl-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 477202
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H24N2O4/c23-17(15-6-7-15)21-10-8-20(9-11-21)12-16(19(25)26)22(13-20)18(24)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,25,26)
• InChIKey: SIYKKADJPXONBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6296046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50707227
• LogD (pH = 7.4): -1.9727441
• Log P: 1.3597432
• 摩尔折射率: 95.3657 cm^3
• 极化性: 36.67586 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.07
• LOG S: -3.17
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3