benzyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 199967
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(C(=O)Nc2c(OC)cccc2)CC(C1)O)C(=O)OCc1ccccc1
• Canonical SMILES: COc1ccccc1NC(=O)C1CC(CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C20H22N2O5/c1-26-18-10-6-5-9-16(18)21-19(24)17-11-15(23)12-22(17)20(25)27-13-14-7-3-2-4-8-14/h2-10,15,17,23H,11-13H2,1H3,(H,21,24)
• InChIKey: BNGMPKADJORIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164255877
• PubChem CID: 3112480

理论计算性质

• Acid pKa: 11.894208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.985498
• LogD (pH = 7.4): 1.985485
• Log P: 1.9854982
• 摩尔折射率: 99.9248 cm^3
• 极化性: 38.344738 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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