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

• ChemBase编号: 449995
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: N1(C(=O)c2nocc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2cscc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccon1)NC(=O)c1ccsc1
• InChI: InChI=1S/C16H18N4O4S/c1-2-17-15(22)13-7-11(18-14(21)10-4-6-25-9-10)8-20(13)16(23)12-3-5-24-19-12/h3-6,9,11,13H,2,7-8H2,1H3,(H,17,22)(H,18,21)/t11-,13+/m1/s1
• InChIKey: MHSBULBUFBZQLB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(1,2-oxazole-3-carbonyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(1,2-oxazole-3-carbonyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(isoxazol-3-ylcarbonyl)-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.29427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08979593
• LogD (pH = 7.4): 0.08979597
• Log P: 0.08979602
• 摩尔折射率: 91.0337 cm^3
• 极化性: 33.814217 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: -2.06
• LOG S: -1.39
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5