3-[(2-carbamoylphenyl)carbamoyl]-2-(pyrrolidin-1-ylmethyl)propanoic acid

• ChemBase编号: 225976
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(NC(=O)CC(C(=O)O)CN2CCCC2)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CC(C(=O)O)CN1CCCC1
• InChI: InChI=1S/C16H21N3O4/c17-15(21)12-5-1-2-6-13(12)18-14(20)9-11(16(22)23)10-19-7-3-4-8-19/h1-2,5-6,11H,3-4,7-10H2,(H2,17,21)(H,18,20)(H,22,23)
• InChIKey: QPWZHHGQIXBOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-carbamoylphenyl)carbamoyl]-2-(pyrrolidin-1-ylmethyl)propanoic acid
• IUPAC传统名: 3-[(2-carbamoylphenyl)carbamoyl]-2-(pyrrolidin-1-ylmethyl)propanoic acid

登记号

• PubChem SID: 164281886
• PubChem CID: 71691970

理论计算性质

• Acid pKa: 3.1953046
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8191926
• LogD (pH = 7.4): -1.818944
• Log P: -1.8180163
• 摩尔折射率: 86.5097 cm^3
• 极化性: 32.297947 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds