(4S)-3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 695986
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCC(=CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-13(2)17-12-25-19(24)22(17)11-18(23)21-9-7-15(8-10-21)14-3-5-16(20)6-4-14/h3-7,13,17H,8-12H2,1-2H3/t17-/m1/s1
• InChIKey: LRDPPNSESSXONZ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.33187
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5902455
• LogD (pH = 7.4): 2.5902455
• Log P: 2.5902455
• 摩尔折射率: 92.7265 cm^3
• 极化性: 35.444008 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4