(2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 444377
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1ccc(cc1)O)NC(=O)CO
• InChI: InChI=1S/C18H25N3O5/c1-2-19-18(26)15-9-13(20-16(24)11-22)10-21(15)17(25)8-5-12-3-6-14(23)7-4-12/h3-4,6-7,13,15,22-23H,2,5,8-11H2,1H3,(H,19,26)(H,20,24)/t13-,15+/m1/s1
• InChIKey: HGEPBCMEEQMXOH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-(glycoloylamino)-1-[3-(4-hydroxyphenyl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.505222
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.99133813
• LogD (pH = 7.4): -0.99467087
• Log P: -0.9912954
• 摩尔折射率: 94.5229 cm^3
• 极化性: 36.623676 Å^3
• 极化表面积: 118.97 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: 4
• Log P: -0.79
• LOG S: -1.91
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 7