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

• ChemBase编号: 441048
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C17H26N4O3/c1-2-14-19-8-10-20(14)9-3-15(22)21-12-17(4-6-18-7-5-17)11-13(21)16(23)24/h8,10,13,18H,2-7,9,11-12H2,1H3,(H,23,24)
• InChIKey: BDBHSBZJFKDSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[3-(2-ethylimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5397625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5112817
• LogD (pH = 7.4): -2.703776
• Log P: -2.5475285
• 摩尔折射率: 88.8475 cm^3
• 极化性: 34.677135 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.31
• LOG S: -2.68
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5