2-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 785431
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)9-21-12-19-8-14(21)10-20-11-17(3-5-18-6-4-17)7-15(20)16(22)23/h8,12-13,15,18H,3-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: GWGKNDKUFGFICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7319192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.130574
• LogD (pH = 7.4): -3.4221318
• Log P: -1.7894527
• 摩尔折射率: 89.5447 cm^3
• 极化性: 34.95265 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5