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

• ChemBase编号: 842946
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(C(=O)O)CN(Cc2ncc[nH]2)CCN(C1)CC1CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)CC1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H22N4O2/c19-14(20)12-8-17(7-11-1-2-11)5-6-18(9-12)10-13-15-3-4-16-13/h3-4,11-12H,1-2,5-10H2,(H,15,16)(H,19,20)
• InChIKey: NQDJOBRIDFHSIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4085782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.087415
• LogD (pH = 7.4): -2.580398
• Log P: -2.5728838
• 摩尔折射率: 75.7155 cm^3
• 极化性: 29.520786 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.57
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5