N,N-dimethyl-2-[(1S,5R)-3-(1-methyl-1H-pyrazole-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 783045
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cn(nc3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H23N5O3/c1-18(2)14(22)10-21-13-5-4-11(16(21)24)8-20(9-13)15(23)12-6-17-19(3)7-12/h6-7,11,13H,4-5,8-10H2,1-3H3/t11-,13+/m0/s1
• InChIKey: MXDMFVHZNYWJRK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(1-methyl-1H-pyrazole-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(1-methylpyrazole-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(1-methyl-1H-pyrazol-4-yl)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): -1.424853
• LogD (pH = 7.4): -1.4248393
• Log P: -1.4248391
• 摩尔折射率: 99.0781 cm^3
• 极化性: 33.05144 Å^3
• 极化表面积: 78.75 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: -2.13
• LOG S: -1.12
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3