methyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 852471
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1cscn1
• InChI: InChI=1S/C13H17N3O3S/c1-19-13(18)15-4-9-2-3-11(6-15)16(12(9)17)5-10-7-20-8-14-10/h7-9,11H,2-6H2,1H3/t9-,11+/m0/s1
• InChIKey: FKUIURMIRNRVEZ-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: methyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: methyl (1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25861892
• LogD (pH = 7.4): 0.25876066
• Log P: 0.25876248
• 摩尔折射率: 72.7264 cm^3
• 极化性: 28.293299 Å^3
• 极化表面积: 62.74 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: -0.01
• LOG S: -2.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3