3-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 385215
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H20N2O6/c20-13-8-18(16(21)9-19-5-6-23-17(19)22)4-3-12(13)11-1-2-14-15(7-11)25-10-24-14/h1-2,7,12-13,20H,3-6,8-10H2/t12-,13+/m0/s1
• InChIKey: YJKGIQGKJOZTQR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.468226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11930439
• LogD (pH = 7.4): -0.119304426
• Log P: -0.11930439
• 摩尔折射率: 85.4511 cm^3
• 极化性: 33.611088 Å^3
• 极化表面积: 88.54 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 3