(1S,5R)-N-(furan-2-ylmethyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 611375
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3occc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)NCc1ccco1
• InChI: InChI=1S/C17H20N4O3S/c22-16-12-3-4-14(21(16)8-13-10-25-11-19-13)9-20(7-12)17(23)18-6-15-2-1-5-24-15/h1-2,5,10-12,14H,3-4,6-9H2,(H,18,23)/t12-,14+/m0/s1
• InChIKey: FBDUJPYMZIHXFZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(furan-2-ylmethyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(furan-2-ylmethyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2-furylmethyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.128278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.314178
• LogD (pH = 7.4): 0.31431976
• Log P: 0.31432164
• 摩尔折射率: 91.6797 cm^3
• 极化性: 35.176838 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.05
• LOG S: -3.18
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4