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

• ChemBase编号: 769629
• 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)CCN(Cc1n(ccn1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C17H28N4O2/c1-3-7-21-13-17(11-14(21)16(22)23)4-8-20(9-5-17)12-15-18-6-10-19(15)2/h6,10,14H,3-5,7-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: QFYMHSFQWJVELM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6244613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9796054
• LogD (pH = 7.4): -2.222409
• Log P: -1.7076755
• 摩尔折射率: 89.8173 cm^3
• 极化性: 34.953743 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.04
• LOG S: -4.5
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5