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

• ChemBase编号: 414680
• 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)c2cocc2)C1)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cocc1
• InChI: InChI=1S/C17H23N5O5/c1-3-18-17(24)13-6-12(19-16(23)11-4-5-26-9-11)7-22(13)8-15-20-14(10-25-2)21-27-15/h4-5,9,12-13H,3,6-8,10H2,1-2H3,(H,18,24)(H,19,23)/t12-,13-/m0/s1
• InChIKey: KHLMZXFICKVVKS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(3-furoylamino)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.880809
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42706805
• LogD (pH = 7.4): -0.38557708
• Log P: -0.38502148
• 摩尔折射率: 96.0631 cm^3
• 极化性: 36.022064 Å^3
• 极化表面积: 122.73 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.69
• 极化表面积: 122.73 Å^2
• 可自由旋转的化学键: 8