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

• ChemBase编号: 213118
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H29N3O5/c1-12(2)17(11-24)22-19(26)13(3)21-20(27)14-9-18(25)23(10-14)15-5-7-16(28-4)8-6-15/h5-8,12-14,17,24H,9-11H2,1-4H3,(H,21,27)(H,22,26)/t13-,14?,17+/m0/s1
• InChIKey: DVLVMDXWSNOKFU-BHVXPOTESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269028
• PubChem CID: 16404866

理论计算性质

• Acid pKa: 12.430279
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.017188556
• LogD (pH = 7.4): 0.017185023
• Log P: 0.017188612
• 摩尔折射率: 103.2043 cm^3
• 极化性: 40.343903 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