N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 835109
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: N1(C(=O)Cc2cscc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccsc1)NC(=O)c1ccon1
• InChI: InChI=1S/C17H20N4O4S/c1-2-18-17(24)14-8-12(19-16(23)13-3-5-25-20-13)9-21(14)15(22)7-11-4-6-26-10-11/h3-6,10,12,14H,2,7-9H2,1H3,(H,18,24)(H,19,23)/t12-,14-/m0/s1
• InChIKey: UHQSNKHOMYNEHD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(3-thienylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.419117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06996135
• LogD (pH = 7.4): 0.06995772
• Log P: 0.0699614
• 摩尔折射率: 95.0851 cm^3
• 极化性: 35.82469 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.63
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6