8-cyclopropanecarbonyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 596958
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ncc[nH]1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ncc[nH]1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C17H24N4O3/c22-15(12-1-2-12)20-7-3-17(4-8-20)9-13(16(23)24)21(11-17)10-14-18-5-6-19-14/h5-6,12-13H,1-4,7-11H2,(H,18,19)(H,23,24)
• InChIKey: AEGJFLCGNYZAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2556783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8020835
• LogD (pH = 7.4): -2.7117038
• Log P: -2.6785378
• 摩尔折射率: 87.3184 cm^3
• 极化性: 34.03454 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -4.83
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4