1-(1H-imidazol-4-ylmethyl)-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 820243
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)O)CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)C1CCOCC1)Cc1nc[nH]c1
• InChI: InChI=1S/C16H24N4O4/c21-15(12-1-5-24-6-2-12)20-4-3-19(8-13(9-20)16(22)23)10-14-7-17-11-18-14/h7,11-13H,1-6,8-10H2,(H,17,18)(H,22,23)
• InChIKey: ZTFYISWSGAYVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1908917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8652737
• LogD (pH = 7.4): -3.403482
• Log P: -2.8938165
• 摩尔折射率: 86.9462 cm^3
• 极化性: 33.648705 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.82
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4