(1S,5R)-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 689969
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN3C(=O)OCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CN1CCOC1=O
• InChI: InChI=1S/C16H20N4O4S/c21-14(8-18-3-4-24-16(18)23)19-5-11-1-2-13(7-19)20(15(11)22)6-12-9-25-10-17-12/h9-11,13H,1-8H2/t11-,13+/m0/s1
• InChIKey: NPWSWNNMZJZYRU-WCQYABFASA-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-(1,3-thiazol-4-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-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-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): -0.7945132
• LogD (pH = 7.4): -0.7943714
• Log P: -0.79436964
• 摩尔折射率: 88.4576 cm^3
• 极化性: 34.361217 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: -0.93
• LOG S: -2.37
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4