(1S,5R)-6-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 777924
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN3C(=O)OCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H23N3O4/c23-17(13-20-8-9-26-19(20)25)21-11-15-6-7-16(12-21)22(18(15)24)10-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2/t15-,16+/m0/s1
• InChIKey: RIEQSEHBTCNVAK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.365221
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4653656
• LogD (pH = 7.4): 0.46536568
• Log P: 0.46536568
• 摩尔折射率: 93.7714 cm^3
• 极化性: 36.449047 Å^3
• 极化表面积: 70.16 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: 0.85
• LOG S: -2.53
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4