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

• ChemBase编号: 483430
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1n(ccn1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1nccn1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-20-9-6-19-15(20)11-22-12-18(10-14(22)17(24)25)4-7-21(8-5-18)16(23)13-2-3-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,24,25)
• InChIKey: QOLRZCGRCRDUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3091332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.596131
• LogD (pH = 7.4): -2.525252
• Log P: -2.5018854
• 摩尔折射率: 92.2151 cm^3
• 极化性: 35.78894 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.04
• LOG S: -5.14
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4