N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 212848
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N2[C@H](CO)CCC2)C(C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H31N3O5/c1-14(2)20(22(29)24-10-4-5-17(24)13-26)23-21(28)15-11-19(27)25(12-15)16-6-8-18(30-3)9-7-16/h6-9,14-15,17,20,26H,4-5,10-13H2,1-3H3,(H,23,28)/t15?,17-,20-/m0/s1
• InChIKey: QYXGBEQSIBKHSA-LXKGCQHHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

登记号

• PubChem SID: 164268758
• PubChem CID: 16404700

理论计算性质

• Acid pKa: 12.358521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2898541
• LogD (pH = 7.4): 0.28984997
• Log P: 0.2898542
• 摩尔折射率: 110.8934 cm^3
• 极化性: 43.293095 Å^3
• 极化表面积: 99.18 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

• 分类: Derivatives & analogs of Natural Compounds