N,N-dimethyl-2-[(1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 549579
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)CSC)CC(=O)N(C)C
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-19(2)15(22)9-21-12-5-4-11(16(21)23)6-20(7-12)8-14-17-13(10-25-3)18-24-14/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: BCVSHPXGAYYZFH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48224854
• LogD (pH = 7.4): -0.07900751
• Log P: -0.07044486
• 摩尔折射率: 96.8933 cm^3
• 极化性: 36.849102 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6