(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 778481
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)OC)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N6O3/c1-10-14(11(2)27-22-10)9-24-13-5-4-12(17(24)25)7-23(8-13)15-6-16(26-3)21-18(19)20-15/h6,12-13H,4-5,7-9H2,1-3H3,(H2,19,20,21)/t12-,13+/m0/s1
• InChIKey: BCVOQQMIEMVYIN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.352465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.09196924
• LogD (pH = 7.4): 1.1006731
• Log P: 1.2165029
• 摩尔折射率: 102.228 cm^3
• 极化性: 37.01336 Å^3
• 极化表面积: 110.61 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4