1-(1H-imidazol-4-ylmethyl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 516170
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: C(=O)(N1CC(C(=O)O)CN(Cc2nc[nH]c2)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCN(CC(C1)C(=O)O)Cc1nc[nH]c1)C
• InChI: InChI=1S/C14H23N5O3/c1-10(2)17-14(22)19-4-3-18(6-11(7-19)13(20)21)8-12-5-15-9-16-12/h5,9-11H,3-4,6-8H2,1-2H3,(H,15,16)(H,17,22)(H,20,21)
• InChIKey: RXLGEBZVPZBIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(isopropylcarbamoyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-[(isopropylamino)carbonyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.264866
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6382527
• LogD (pH = 7.4): -3.1575954
• Log P: -2.666562
• 摩尔折射率: 80.9363 cm^3
• 极化性: 31.125973 Å^3
• 极化表面积: 101.56 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: -0.55
• LOG S: -2.3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 4