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

• ChemBase编号: 391931
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1(C(=O)c2[nH]ccc2)CC(C(=O)O)CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1[nH]ccc1)Cc1nc[nH]c1
• InChI: InChI=1S/C15H19N5O3/c21-14(13-2-1-3-17-13)20-5-4-19(7-11(8-20)15(22)23)9-12-6-16-10-18-12/h1-3,6,10-11,17H,4-5,7-9H2,(H,16,18)(H,22,23)
• InChIKey: YTVWPDXNWVYKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.102205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3993587
• LogD (pH = 7.4): -2.9706144
• Log P: -2.397124
• 摩尔折射率: 83.5023 cm^3
• 极化性: 31.553186 Å^3
• 极化表面积: 105.32 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: 5
• 质子供体: 3
• Log P: -2.61
• LOG S: -0.59
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 4