benzyl (2R)-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 180869
• 分子式: C23H24N2O7
• 平均质量: 440.44586
• 单一同位素质量: 440.15835112
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)N[C@@H](C(=O)OC)Cc2ccc(cc2)O)CCC1=O
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H24N2O7/c1-31-22(29)18(13-15-7-9-17(26)10-8-15)24-21(28)19-11-12-20(27)25(19)23(30)32-14-16-5-3-2-4-6-16/h2-10,18-19,26H,11-14H2,1H3,(H,24,28)/t18-,19-/m1/s1
• InChIKey: WVVPMMMZEQMQFW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2R)-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

登记号

• PubChem SID: 164236779
• PubChem CID: 16395070

理论计算性质

• Acid pKa: 9.502042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4047961
• LogD (pH = 7.4): 2.4014404
• Log P: 2.404839
• 摩尔折射率: 112.5563 cm^3
• 极化性: 44.077335 Å^3
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds