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

• ChemBase编号: 357866
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)OC)C1)Cc1nc(no1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)C)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C17H23N5O5/c1-4-18-16(23)12-7-11(8-22(12)9-14-19-10(2)21-27-14)20-17(24)13-5-6-15(25-3)26-13/h5-6,11-12H,4,7-9H2,1-3H3,(H,18,23)(H,20,24)/t11-,12-/m0/s1
• InChIKey: PXXNJNGOFGDDNN-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55236626
• LogD (pH = 7.4): -0.50161916
• Log P: -0.5009321
• 摩尔折射率: 95.2037 cm^3
• 极化性: 35.94267 Å^3
• 极化表面积: 122.73 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: 8
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 122.73 Å^2
• 可自由旋转的化学键: 7