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

• ChemBase编号: 596273
• 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@H](C1)NC(=O)CN1C(=O)OCC1)CCc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H26N4O4/c1-20-18(25)16-11-15(21-17(24)13-23-9-10-27-19(23)26)12-22(16)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,25)(H,21,24)/t15-,16+/m1/s1
• InChIKey: XRRPUQWRQOQIEB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.838106
• LogD (pH = 7.4): -0.3592457
• Log P: -0.15379949
• 摩尔折射率: 99.2195 cm^3
• 极化性: 38.62396 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: -0.54
• LOG S: -2.78
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7