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

• ChemBase编号: 819334
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(cc(c1)C)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H32N2O2/c1-4-7-23-15-21(13-19(23)20(24)25)5-8-22(9-6-21)14-18-11-16(2)10-17(3)12-18/h10-12,19H,4-9,13-15H2,1-3H3,(H,24,25)
• InChIKey: JQTQDRHTHSZGIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8342347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.778177
• LogD (pH = 7.4): -0.045701947
• Log P: 1.1110327
• 摩尔折射率: 102.7212 cm^3
• 极化性: 39.906326 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5