8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 528320
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-4-14-18-10-12(19-14)11-21-7-5-17(6-8-21)13(16(23)24)9-15(22)20-17/h10,13H,2-9,11H2,1H3,(H,18,19)(H,20,22)(H,23,24)
• InChIKey: BQWYXXPFIMEUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5640259
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.196306
• LogD (pH = 7.4): -2.4371793
• Log P: -2.1824179
• 摩尔折射率: 88.9993 cm^3
• 极化性: 34.675087 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.33
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6