(2S,4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 534963
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1nc(no1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)CC)NC(=O)c1cscc1
• InChI: InChI=1S/C17H23N5O3S/c1-3-14-20-15(25-21-14)9-22-8-12(7-13(22)17(24)18-4-2)19-16(23)11-5-6-26-10-11/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,18,24)(H,19,23)/t12-,13-/m0/s1
• InChIKey: UYHWBTOFVMOJAZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.4819145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9850792
• LogD (pH = 7.4): 1.0501544
• Log P: 1.0510504
• 摩尔折射率: 98.829 cm^3
• 极化性: 36.984863 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7