N,N-dimethyl-2-[(1S,5R)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 444294
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nccc3)SC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-20(2)15(23)11-22-13-7-6-12(17(22)24)9-21(10-13)18(25)14-5-4-8-19-16(14)26-3/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HEFDAWBFDWOYOE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15202744
• LogD (pH = 7.4): 0.15229958
• Log P: 0.15230305
• 摩尔折射率: 101.0902 cm^3
• 极化性: 38.43742 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4