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

• ChemBase编号: 211422
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N2[C@H](CO)CCC2)CC(C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C23H33N3O5/c1-15(2)11-20(23(30)25-10-4-5-18(25)14-27)24-22(29)16-12-21(28)26(13-16)17-6-8-19(31-3)9-7-17/h6-9,15-16,18,20,27H,4-5,10-14H2,1-3H3,(H,24,29)/t16?,18-,20-/m0/s1
• InChIKey: GTDKPPDIHTZNQJ-WNPSOCMYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267332
• PubChem CID: 16403858

理论计算性质

• Acid pKa: 12.443087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65646905
• LogD (pH = 7.4): 0.65646565
• Log P: 0.6564691
• 摩尔折射率: 115.5714 cm^3
• 极化性: 45.12723 Å^3
• 极化表面积: 99.18 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: Rare Derivatives of Natural Compounds