2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 762854
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N5O4/c1-20(2)15(23)10-22-12-6-5-11(16(22)24)8-21(9-12)17-18-13(25-3)7-14(19-17)26-4/h7,11-12H,5-6,8-10H2,1-4H3/t11-,12+/m0/s1
• InChIKey: FZVVJAYCCOSNJP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(4,6-dimethoxy-2-pyrimidinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5609289
• LogD (pH = 7.4): 0.58587277
• Log P: 0.5862004
• 摩尔折射率: 95.8952 cm^3
• 极化性: 36.042637 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5