2-acetyl-8-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 669933
• 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(Cc1n(C3CC3)cnc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1cncn1C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-13(23)21-11-18(8-16(21)17(24)25)4-6-20(7-5-18)10-15-9-19-12-22(15)14-2-3-14/h9,12,14,16H,2-8,10-11H2,1H3,(H,24,25)
• InChIKey: ZVRPQFXOBGCYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4835324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.929628
• LogD (pH = 7.4): -2.727335
• Log P: -2.7020125
• 摩尔折射率: 92.5776 cm^3
• 极化性: 35.78766 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: -1.04
• LOG S: -2.15
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4