1-(cyclopent-3-ene-1-carbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 449689
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)C2CC=CC2)CC(CN(Cc2nc([nH]c2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC=CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-17-8-14(18-12)9-19-6-7-20(11-15(21)10-19)16(22)13-4-2-3-5-13/h2-3,8,13,15,21H,4-7,9-11H2,1H3,(H,17,18)
• InChIKey: BUNCQRZOWIEUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-ene-1-carbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(cyclopent-3-ene-1-carbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(cyclopent-3-en-1-ylcarbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.405827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6613222
• LogD (pH = 7.4): -0.3715767
• Log P: -0.24859995
• 摩尔折射率: 85.4756 cm^3
• 极化性: 32.668488 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.05
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3