(2S,4S)-N-ethyl-4-{2-[4-(hydroxymethyl)phenyl]acetamido}-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 499021
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccc(cc1)CO)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H31N3O3/c1-4-22-21(27)19-12-18(13-24(19)10-9-15(2)3)23-20(26)11-16-5-7-17(14-25)8-6-16/h5-9,18-19,25H,4,10-14H2,1-3H3,(H,22,27)(H,23,26)/t18-,19-/m0/s1
• InChIKey: OYHASDWBOKFNGG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{2-[4-(hydroxymethyl)phenyl]acetamido}-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{2-[4-(hydroxymethyl)phenyl]acetamido}-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-({[4-(hydroxymethyl)phenyl]acetyl}amino)-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.848045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35642818
• LogD (pH = 7.4): 0.933954
• Log P: 1.0519513
• 摩尔折射率: 107.9017 cm^3
• 极化性: 41.535828 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.43
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8