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

• ChemBase编号: 852231
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1[nH]ccn1)C1CC1
• InChI: InChI=1S/C17H24N4O3/c22-15(12-1-2-12)21-11-17(9-13(21)16(23)24)3-7-20(8-4-17)10-14-18-5-6-19-14/h5-6,12-13H,1-4,7-11H2,(H,18,19)(H,23,24)
• InChIKey: FSKHLKKJLQFFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3642235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2612853
• LogD (pH = 7.4): -2.5883813
• Log P: -2.2689073
• 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: -0.49
• LOG S: -2.52
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4