(2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 633848
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1nonc1C)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C17H23N5O4/c1-3-18-17(24)15-6-13(9-22(15)8-12-4-5-25-10-12)19-16(23)7-14-11(2)20-26-21-14/h4-5,10,13,15H,3,6-9H2,1-2H3,(H,18,24)(H,19,23)/t13-,15+/m1/s1
• InChIKey: IJARPGIDODQKNH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-furylmethyl)-4-{[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.181369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.325573
• LogD (pH = 7.4): -0.5960631
• Log P: -0.5711606
• 摩尔折射率: 93.6837 cm^3
• 极化性: 35.40758 Å^3
• 极化表面积: 113.5 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: 7
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.95
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7