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

• ChemBase编号: 550641
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1nccn1C)C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-20-9-6-19-15(20)11-21-7-4-18(5-8-21)10-14(17(24)25)22(12-18)16(23)13-2-3-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,24,25)
• InChIKey: SFOSHFCSHVZQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(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: 3.3278162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2194414
• LogD (pH = 7.4): -2.4672444
• Log P: -2.2236526
• 摩尔折射率: 92.2151 cm^3
• 极化性: 35.788944 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: -0.25
• LOG S: -2.82
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4