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

• ChemBase编号: 373634
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cc(C)cc(c1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H30N2O3/c1-15-9-16(2)11-17(10-15)13-24-14-22(12-19(24)21(26)27)5-7-23(8-6-22)20(25)18-3-4-18/h9-11,18-19H,3-8,12-14H2,1-2H3,(H,26,27)
• InChIKey: ZEYJVUYPIOMEDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6560249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29933724
• LogD (pH = 7.4): 0.29883158
• Log P: 0.2993572
• 摩尔折射率: 105.119 cm^3
• 极化性: 40.696735 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: 2.4
• LOG S: -6.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4