(2S,4R)-4-(furan-3-amido)-1-(1H-imidazol-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 482180
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cocc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1ccoc1)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)20-17(24)14-7-13(21-16(23)12-3-6-25-10-12)8-22(14)9-15-18-4-5-19-15/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,18,19)(H,20,24)(H,21,23)/t13-,14+/m1/s1
• InChIKey: YEBRXDYQLLHMRQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-3-amido)-1-(1H-imidazol-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-3-amido)-1-(1H-imidazol-2-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(3-furoylamino)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.601454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9395943
• LogD (pH = 7.4): -0.3122942
• Log P: -0.28612036
• 摩尔折射率: 91.7428 cm^3
• 极化性: 35.07464 Å^3
• 极化表面积: 103.26 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: 5
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6