(2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 692920
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2ccc(cc2)O)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)O)C(=O)NCC
• InChI: InChI=1S/C20H27N3O4/c1-3-5-6-7-18(25)22-15-12-17(19(26)21-4-2)23(13-15)20(27)14-8-10-16(24)11-9-14/h5-6,8-11,15,17,24H,3-4,7,12-13H2,1-2H3,(H,21,26)(H,22,25)/b6-5+/t15-,17-/m0/s1
• InChIKey: LPRLHTVDLCKFTA-KAWBWNIXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3E)-hex-3-enoylamino]-1-(4-hydroxybenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.450908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0730557
• LogD (pH = 7.4): 1.0367839
• Log P: 1.0735388
• 摩尔折射率: 103.7148 cm^3
• 极化性: 39.178154 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.58
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7