3-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 332049
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CN1CCOC1=O
• InChI: InChI=1S/C18H24N2O4/c1-18(23)7-8-19(16(21)13-20-9-10-24-17(20)22)12-15(18)11-14-5-3-2-4-6-14/h2-6,15,23H,7-13H2,1H3/t15-,18+/m0/s1
• InChIKey: NWIQEMKKCHEWCE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.69639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6395553
• LogD (pH = 7.4): 0.6395553
• Log P: 0.6395553
• 摩尔折射率: 89.089 cm^3
• 极化性: 34.72611 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.53
• LOG S: -2.93
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4