1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-propyl-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 462824
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: C1(C(=O)O)CN(CCn2c(ncc2)C)CCN(C1)CCC
• Canonical SMILES: CCCN1CCN(CC(C1)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C15H26N4O2/c1-3-5-17-7-8-18(12-14(11-17)15(20)21)9-10-19-6-4-16-13(19)2/h4,6,14H,3,5,7-12H2,1-2H3,(H,20,21)
• InChIKey: NYXXUWUJGYFSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-propyl-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[2-(2-methylimidazol-1-yl)ethyl]-4-propyl-1,4-diazepane-6-carboxylic acid
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-propyl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.997905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3157604
• LogD (pH = 7.4): -2.3078277
• Log P: -2.1354132
• 摩尔折射率: 82.5329 cm^3
• 极化性: 31.92656 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.89
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6