(2S,4R)-N-ethyl-1-[4-(hydroxymethyl)benzoyl]-4-[(3E)-pent-3-enamido]pyrrolidine-2-carboxamide

• ChemBase编号: 362726
• 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)CO)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)CO)C(=O)NCC
• InChI: InChI=1S/C20H27N3O4/c1-3-5-6-18(25)22-16-11-17(19(26)21-4-2)23(12-16)20(27)15-9-7-14(13-24)8-10-15/h3,5,7-10,16-17,24H,4,6,11-13H2,1-2H3,(H,21,26)(H,22,25)/b5-3+/t16-,17+/m1/s1
• InChIKey: VPPDRQDMLWWTAC-VDLFBQIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16518556
• LogD (pH = 7.4): 0.16518563
• Log P: 0.16518566
• 摩尔折射率: 103.9488 cm^3
• 极化性: 39.187542 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: -1.43
• LOG S: -2.01
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7