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

• ChemBase编号: 435514
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)OC)N)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H24N6O3/c1-20(2)14(23)9-22-11-5-4-10(15(22)24)7-21(8-11)12-6-13(25-3)19-16(17)18-12/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1
• InChIKey: QKIZKAVOSUQZJC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-amino-6-methoxy-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: 16.352179
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3934836
• LogD (pH = 7.4): -0.20088354
• Log P: -0.08505425
• 摩尔折射率: 94.1324 cm^3
• 极化性: 34.648434 Å^3
• 极化表面积: 104.89 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.88
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4