1-[(2-aminopyridin-3-yl)methyl]-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 395300
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(CC(C(=O)O)CN(Cc2c(nccc2)N)CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C14H20N4O4/c15-13-10(2-1-3-16-13)6-17-4-5-18(12(20)9-19)8-11(7-17)14(21)22/h1-3,11,19H,4-9H2,(H2,15,16)(H,21,22)
• InChIKey: YPLWFKKSCWXMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-glycoloyl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1796467
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.319029
• LogD (pH = 7.4): -4.475949
• Log P: -4.2896705
• 摩尔折射率: 80.3221 cm^3
• 极化性: 30.372137 Å^3
• 极化表面积: 119.99 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: 6
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.46
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 4