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

• ChemBase编号: 313554
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)N)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Nc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C15H22N6O2/c1-19(2)14(22)8-21-11-4-3-10(15(21)23)6-20(7-11)13-5-12(16)17-9-18-13/h5,9-11H,3-4,6-8H2,1-2H3,(H2,16,17,18)/t10-,11+/m0/s1
• InChIKey: SILUXQBCIBFZSM-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1321023
• LogD (pH = 7.4): -0.8154955
• Log P: -0.606169
• 摩尔折射率: 87.7232 cm^3
• 极化性: 32.094063 Å^3
• 极化表面积: 95.66 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: 1
• Log P: -1.03
• LOG S: -1.95
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3