5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 470388
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C18H19N3O3/c22-16(14-15(17(23)24)20-11-19-14)21-9-7-18(8-10-21)6-5-12-3-1-2-4-13(12)18/h1-4,11H,5-10H2,(H,19,20)(H,23,24)
• InChIKey: ZBMOACMEELXKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3276777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.022730662
• LogD (pH = 7.4): -1.3772757
• Log P: 1.3343306
• 摩尔折射率: 89.146 cm^3
• 极化性: 33.30274 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.53
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2