2-cyclopropanecarbonyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 631303
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CC(N(C3)C(=O)C2CC2)C(=O)O)cc(c1)C
• InChI: InChI=1S/C22H30N2O3/c1-15-9-16(2)11-17(10-15)13-23-7-5-22(6-8-23)12-19(21(26)27)24(14-22)20(25)18-3-4-18/h9-11,18-19H,3-8,12-14H2,1-2H3,(H,26,27)
• InChIKey: YNVDRZJZUUMSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(3,5-dimethylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.680925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2941771
• LogD (pH = 7.4): 0.2953119
• Log P: 0.29777327
• 摩尔折射率: 105.119 cm^3
• 极化性: 40.69674 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4