(4S)-3-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 438865
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H24N2O4/c1-24-18-14-7-8-15(18)10-20(9-14)17(22)11-21-16(12-25-19(21)23)13-5-3-2-4-6-13/h2-6,14-16,18H,7-12H2,1H3/t14-,15+,16-,18+/m1/s1
• InChIKey: NHSKAZWLXGJICY-HPFXQQBRSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.355406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2235703
• LogD (pH = 7.4): 1.2235703
• Log P: 1.2235703
• 摩尔折射率: 91.403 cm^3
• 极化性: 35.90951 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.86
• LOG S: -3.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4