benzyl 2-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase编号: 189541
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCCc2cc(c(cc2)O)O)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C21H24N2O5/c24-18-9-8-15(13-19(18)25)10-11-22-20(26)17-7-4-12-23(17)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,24-25H,4,7,10-12,14H2,(H,22,26)
• InChIKey: KQWDHIHKJKYIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164245451
• PubChem CID: 3727343

理论计算性质

• Acid pKa: 9.2869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.679232
• LogD (pH = 7.4): 2.6737401
• Log P: 2.6793022
• 摩尔折射率: 103.9147 cm^3
• 极化性: 40.105556 Å^3
• 极化表面积: 99.1 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: Rare Derivatives of Natural Compounds