(2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 464253
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)c2nocc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccon1)C(=O)NCC
• InChI: InChI=1S/C17H24N4O4/c1-3-5-6-7-15(22)19-12-10-14(16(23)18-4-2)21(11-12)17(24)13-8-9-25-20-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,18,23)(H,19,22)/b6-5+/t12-,14-/m0/s1
• InChIKey: ZSGFXSNEJWHAAN-GSKXSAQWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(3E)-hex-3-enamido]-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3E)-hex-3-enoylamino]-1-(isoxazol-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.46639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12749976
• LogD (pH = 7.4): 0.12749977
• Log P: 0.12749982
• 摩尔折射率: 92.8039 cm^3
• 极化性: 34.637962 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.47
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7