(2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 531222
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: N1(C(=O)c2nocc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccon1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N4O4S/c1-3-18-15(22)13-8-11(19-16(23)14-5-4-10(2)26-14)9-21(13)17(24)12-6-7-25-20-12/h4-7,11,13H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)/t11-,13-/m0/s1
• InChIKey: WDVGWRDMZCBZOA-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-methylthiophene-2-amido)-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(isoxazol-3-ylcarbonyl)-4-{[(5-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.198024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86809623
• LogD (pH = 7.4): 0.8680962
• Log P: 0.86809623
• 摩尔折射率: 95.8741 cm^3
• 极化性: 35.565094 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.95
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5