(4S)-3-{2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 861985
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H25N3O4/c24-18-7-4-10-22(18)16-8-11-21(12-9-16)19(25)13-23-17(14-27-20(23)26)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2/t17-/m1/s1
• InChIKey: FJGSDBWZEXROAJ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.361673
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24816628
• LogD (pH = 7.4): 0.24816644
• Log P: 0.24816644
• 摩尔折射率: 98.5145 cm^3
• 极化性: 38.281433 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.87
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4