3-{2-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 713340
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CN3C(=O)OCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H23N3O4/c23-17(13-20-8-9-26-19(20)25)22-11-14-6-7-16(22)12-21(10-14)18(24)15-4-2-1-3-5-15/h1-5,14,16H,6-13H2/t14-,16+/m0/s1
• InChIKey: MCAZLROWNFGJLA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.33867
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4814971
• LogD (pH = 7.4): 0.48149732
• Log P: 0.48149732
• 摩尔折射率: 94.4273 cm^3
• 极化性: 36.241425 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3