(2S,4R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(furan-2-amido)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 532465
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2occc2)C1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C19H26N4O4/c1-4-13-8-15(27-22-13)11-23-10-14(9-16(23)18(24)20-12(2)3)21-19(25)17-6-5-7-26-17/h5-8,12,14,16H,4,9-11H2,1-3H3,(H,20,24)(H,21,25)/t14-,16+/m1/s1
• InChIKey: UGCMHQDWAJSANO-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(furan-2-amido)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(furan-2-amido)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[(3-ethylisoxazol-5-yl)methyl]-4-(2-furoylamino)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.96716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41498953
• LogD (pH = 7.4): 0.78803277
• Log P: 0.7956369
• 摩尔折射率: 99.8764 cm^3
• 极化性: 37.86394 Å^3
• 极化表面积: 100.61 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: 0.0
• LOG S: -3.24
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 7