2-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 361829
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccccc1c1nccn1C)CCNCC2
• InChI: InChI=1S/C20H24N4O3/c1-23-11-10-22-17(23)14-4-2-3-5-15(14)18(25)24-13-20(6-8-21-9-7-20)12-16(24)19(26)27/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,26,27)
• InChIKey: PBCMWRGDANLZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5921495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8676553
• LogD (pH = 7.4): -1.3859234
• Log P: -1.3782192
• 摩尔折射率: 111.3537 cm^3
• 极化性: 39.168118 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.03
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3