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

• ChemBase编号: 762729
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)CCCn1c(ncc1)C)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)CCCn1ccnc1C
• InChI: InChI=1S/C18H28N4O3/c1-14-19-6-11-21(14)8-3-7-20-9-4-18(5-10-20)12-16(17(24)25)22(13-18)15(2)23/h6,11,16H,3-5,7-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: FJHGUZRKUPEJPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7481432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0693045
• LogD (pH = 7.4): -3.2063706
• Log P: -3.1247473
• 摩尔折射率: 94.2714 cm^3
• 极化性: 36.433865 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5