3-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 475887
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H22N2O4/c23-18-12-21(19(24)13-22-9-10-26-20(22)25)8-7-17(18)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11,17-18,23H,7-10,12-13H2/t17-,18+/m0/s1
• InChIKey: AQVYMFVAWXVHIW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.461979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.246939
• LogD (pH = 7.4): 1.2469388
• Log P: 1.246939
• 摩尔折射率: 96.1344 cm^3
• 极化性: 38.511444 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3