(2S)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 631033
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CN1CCOC1=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O4/c25-17(13-22-10-11-28-19(22)27)23-8-2-6-16(23)18(26)21-14-4-1-5-15(12-14)24-9-3-7-20-24/h1,3-5,7,9,12,16H,2,6,8,10-11,13H2,(H,21,26)/t16-/m0/s1
• InChIKey: WAQOUQNZZBSKQT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.151255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5990232
• LogD (pH = 7.4): 0.59907883
• Log P: 0.59908026
• 摩尔折射率: 101.624 cm^3
• 极化性: 38.724964 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.31
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5