1-(1H-imidazol-4-ylmethyl)-4-(2-methoxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 425082
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: N1(CC(C(=O)O)CN(Cc2nc[nH]c2)CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C13H20N4O4/c1-21-8-12(18)17-3-2-16(5-10(6-17)13(19)20)7-11-4-14-9-15-11/h4,9-10H,2-3,5-8H2,1H3,(H,14,15)(H,19,20)
• InChIKey: KIRMZBTZWWSQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(2-methoxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(2-methoxyacetyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(methoxyacetyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1253655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4353008
• LogD (pH = 7.4): -3.9985185
• Log P: -3.4657407
• 摩尔折射率: 74.6489 cm^3
• 极化性: 28.879107 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.25
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5