N-methyl-5-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 357113
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: c1(nc(on1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20N6O3S/c1-17-15(23)14-19-13(25-20-14)7-21-4-10-2-3-12(6-21)22(16(10)24)5-11-8-26-9-18-11/h8-10,12H,2-7H2,1H3,(H,17,23)/t10-,12+/m0/s1
• InChIKey: DDGVNXVAJSNJNR-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0519209
• LogD (pH = 7.4): -0.22005242
• Log P: -0.18670152
• 摩尔折射率: 95.0233 cm^3
• 极化性: 35.529125 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.76
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 5