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

• ChemBase编号: 823196
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CN1CCOC1=O
• InChI: InChI=1S/C16H22N4O3S/c21-15(9-19-3-4-23-16(19)22)20-6-12-1-2-14(20)8-18(5-12)7-13-10-24-11-17-13/h10-12,14H,1-9H2/t12-,14+/m0/s1
• InChIKey: VXEADTQHDHOHQC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.338829
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3038423
• LogD (pH = 7.4): -0.20448817
• Log P: -0.13483366
• 摩尔折射率: 88.7844 cm^3
• 极化性: 34.589603 Å^3
• 极化表面积: 65.98 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: -0.17
• LOG S: -2.92
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4