4-[({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)methyl]benzoic acid

• ChemBase编号: 189613
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c24-19(22-13-15-8-10-17(11-9-15)20(25)26)18-7-4-12-23(18)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)(H,25,26)
• InChIKey: ULFMGLSCYHXDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)methyl]benzoic acid
• IUPAC传统名: 4-[({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)methyl]benzoic acid

登记号

• PubChem SID: 164245523
• PubChem CID: 3751294

理论计算性质

• Acid pKa: 4.0652285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2083883
• LogD (pH = 7.4): -0.46511552
• Log P: 2.6553545
• 摩尔折射率: 102.4541 cm^3
• 极化性: 39.383633 Å^3
• 极化表面积: 95.94 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

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds