(2S,4S)-1-benzyl-N-ethyl-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 582352
• 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)NCC)C[C@@H](C1)NC(=O)CN1C(=O)OCC1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H26N4O4/c1-2-20-18(25)16-10-15(12-23(16)11-14-6-4-3-5-7-14)21-17(24)13-22-8-9-27-19(22)26/h3-7,15-16H,2,8-13H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1
• InChIKey: UUQWQGZBCDROSV-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.53702
• LogD (pH = 7.4): -0.2147898
• Log P: -0.08565274
• 摩尔折射率: 99.2131 cm^3
• 极化性: 38.69587 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.87
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7