3-[(pyridin-3-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 14261
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: C1(C2CC(C1C(=O)O)C=C2)C(=O)NCc1cccnc1
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)NCc1cccnc1
• InChI: InChI=1S/C15H16N2O3/c18-14(17-8-9-2-1-5-16-7-9)12-10-3-4-11(6-10)13(12)15(19)20/h1-5,7,10-13H,6,8H2,(H,17,18)(H,19,20)
• InChIKey: HXPMRMUNVRANRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-3-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(pyridin-3-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-[(Pyridin-3-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD06411468
• PubChem SID: 160977568
• PubChem CID: 2854131

理论计算性质

• Acid pKa: 3.9113553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1205529
• LogD (pH = 7.4): -2.7443976
• Log P: -0.53081936
• 摩尔折射率: 73.071 cm^3
• 极化性: 27.890062 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false