(2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 472343
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CN1C(=O)OCC1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H26N4O5/c1-3-19-17(24)15-8-13(9-22(15)10-14-5-4-12(2)27-14)20-16(23)11-21-6-7-26-18(21)25/h4-5,13,15H,3,6-11H2,1-2H3,(H,19,24)(H,20,23)/t13-,15+/m1/s1
• InChIKey: FBBKEBWZPSEPNI-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.835628
• LogD (pH = 7.4): -0.87370646
• Log P: -0.82584476
• 摩尔折射率: 96.7537 cm^3
• 极化性: 37.40097 Å^3
• 极化表面积: 104.12 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: -0.81
• LOG S: -2.58
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 7