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

• ChemBase编号: 713562
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2cc(c3c(C)cccc3)ccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cccc(c1)c1ccccc1C)CCNCC2
• InChI: InChI=1S/C23H26N2O3/c1-16-5-2-3-8-19(16)17-6-4-7-18(13-17)21(26)25-15-23(9-11-24-12-10-23)14-20(25)22(27)28/h2-8,13,20,24H,9-12,14-15H2,1H3,(H,27,28)
• InChIKey: JOOIAUCZHIVOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylphenyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[3-(2-methylphenyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(2'-methyl-3-biphenylyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5916138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65477645
• LogD (pH = 7.4): 0.65821654
• Log P: 0.6586956
• 摩尔折射率: 108.578 cm^3
• 极化性: 43.027485 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.12
• LOG S: -3.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3