1-[(dimethylcarbamoyl)methyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 761924
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: C1(C(=O)O)CN(CC(=O)N(C)C)CCN(C1)Cc1nc[nH]c1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1c[nH]cn1)CC(=O)N(C)C
• InChI: InChI=1S/C14H23N5O3/c1-17(2)13(20)9-19-4-3-18(6-11(7-19)14(21)22)8-12-5-15-10-16-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,15,16)(H,21,22)
• InChIKey: PPBBDOUVUAFTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethylcarbamoyl)methyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(dimethylcarbamoyl)methyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[2-(dimethylamino)-2-oxoethyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3243232
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.686327
• LogD (pH = 7.4): -4.152224
• Log P: -4.1411443
• 摩尔折射率: 81.6245 cm^3
• 极化性: 31.499483 Å^3
• 极化表面积: 92.77 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: -1.8
• LOG S: -1.23
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5