(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 732665
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)C(=O)Cc1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc(cc1)O)NC(=O)CO)CC
• InChI: InChI=1S/C19H27N3O5/c1-3-21(4-2)19(27)16-10-14(20-17(25)12-23)11-22(16)18(26)9-13-5-7-15(24)8-6-13/h5-8,14,16,23-24H,3-4,9-12H2,1-2H3,(H,20,25)/t14-,16+/m1/s1
• InChIKey: OSRJUCCCSVNVED-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(glycoloylamino)-1-[(4-hydroxyphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.497297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8554235
• LogD (pH = 7.4): -0.8588174
• Log P: -0.85538006
• 摩尔折射率: 99.5672 cm^3
• 极化性: 38.453297 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.02
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 7