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

• ChemBase编号: 678529
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN3C(=O)OCC3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CN1CCOC1=O
• InChI: InChI=1S/C18H22N4O4/c23-16(12-20-7-8-26-18(20)25)21-9-13-4-5-15(11-21)22(17(13)24)10-14-3-1-2-6-19-14/h1-3,6,13,15H,4-5,7-12H2/t13-,15+/m0/s1
• InChIKey: CNGAWOYAGKYJDC-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.365221
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68850756
• LogD (pH = 7.4): -0.67106223
• Log P: -0.67083484
• 摩尔折射率: 91.0923 cm^3
• 极化性: 35.588406 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -1.28
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4