1-methyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 598591
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCCn1c(ncc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCCn1ccnc1C)C
• InChI: InChI=1S/C17H26N4O3/c1-13-18-6-11-21(13)8-3-7-20-9-4-17(5-10-20)14(16(23)24)12-15(22)19(17)2/h6,11,14H,3-5,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: BVUAVBKPNFXTLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9909377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5881763
• LogD (pH = 7.4): -3.6861145
• Log P: -3.6058004
• 摩尔折射率: 89.8278 cm^3
• 极化性: 34.600376 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: 0.07
• LOG S: -3.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5