1-(5-carbamoylpyridin-2-yl)-4-[2-(methylcarbamoyl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 368881
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(c2ncc(C(=O)N)cc2)CC(C(=O)O)CN(CCC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CCN1CCN(CC(C1)C(=O)O)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C16H23N5O4/c1-18-14(22)4-5-20-6-7-21(10-12(9-20)16(24)25)13-3-2-11(8-19-13)15(17)23/h2-3,8,12H,4-7,9-10H2,1H3,(H2,17,23)(H,18,22)(H,24,25)
• InChIKey: SYATULLUPLJWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-carbamoylpyridin-2-yl)-4-[2-(methylcarbamoyl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(5-carbamoylpyridin-2-yl)-4-[2-(methylcarbamoyl)ethyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[5-(aminocarbonyl)pyridin-2-yl]-4-[3-(methylamino)-3-oxopropyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.929509
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.782942
• LogD (pH = 7.4): -3.7836165
• Log P: -3.7778687
• 摩尔折射率: 92.1155 cm^3
• 极化性: 34.443146 Å^3
• 极化表面积: 128.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.08
• 极化表面积: 128.86 Å^2
• 可自由旋转的化学键: 6