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

• ChemBase编号: 826532
• 分子式: C19H18FN5O4
• 平均质量: 399.3757232
• 单一同位素质量: 399.1342823
• SMILES: n1c(onc1CNC(=O)[C@H]1NC[C@H](NC(=O)c2ccc(cc2)F)C1)c1occc1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc(cc1)F)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H18FN5O4/c20-12-5-3-11(4-6-12)17(26)23-13-8-14(21-9-13)18(27)22-10-16-24-19(29-25-16)15-2-1-7-28-15/h1-7,13-14,21H,8-10H2,(H,22,27)(H,23,26)/t13-,14+/m1/s1
• InChIKey: AYLSYKYCWSMOIO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-fluorobenzamido)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-fluorobenzamido)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(4-fluorobenzoyl)amino]-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.826647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.149413
• LogD (pH = 7.4): -0.5931587
• Log P: 0.9527463
• 摩尔折射率: 110.3212 cm^3
• 极化性: 37.890064 Å^3
• 极化表面积: 122.29 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: 7
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.82
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 6