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

• ChemBase编号: 372826
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CN1C(=O)OCC1)Cc1c(nccc1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H24N6O4/c1-19-16(25)13-7-12(21-14(24)10-22-5-6-27-17(22)26)9-23(13)8-11-3-2-4-20-15(11)18/h2-4,12-13H,5-10H2,1H3,(H2,18,20)(H,19,25)(H,21,24)/t12-,13+/m1/s1
• InChIKey: MBQJEUJTIUPRRW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740039
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8139682
• LogD (pH = 7.4): -1.9231348
• Log P: -1.8946016
• 摩尔折射率: 97.3215 cm^3
• 极化性: 37.162903 Å^3
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.56
• LOG S: -1.07
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 6