(2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide

• ChemBase编号: 213530
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@@H](c2ccccc2)CO)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)[C@@H](NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H27N3O5/c1-15(22(29)25-20(14-27)16-6-4-3-5-7-16)24-23(30)17-12-21(28)26(13-17)18-8-10-19(31-2)11-9-18/h3-11,15,17,20,27H,12-14H2,1-2H3,(H,24,30)(H,25,29)/t15-,17?,20+/m0/s1
• InChIKey: XCIGKBBPJQAESH-UUAFEJJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide
• IUPAC传统名: (2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide

登记号

• PubChem SID: 164269440
• PubChem CID: 16405097

理论计算性质

• Acid pKa: 12.251167
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49735847
• LogD (pH = 7.4): 0.49735314
• Log P: 0.49735856
• 摩尔折射率: 114.0727 cm^3
• 极化性: 44.384464 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 8
• 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