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

• ChemBase编号: 632164
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N6O2/c1-10-14(11(2)25-21-10)9-23-13-4-3-12(16(23)24)7-22(8-13)15-5-6-19-17(18)20-15/h5-6,12-13H,3-4,7-9H2,1-2H3,(H2,18,19,20)/t12-,13+/m0/s1
• InChIKey: CZAYSKVXKARUOC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-aminopyrimidin-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-aminopyrimidin-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-aminopyrimidin-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: 16.827988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53094715
• LogD (pH = 7.4): 0.5395893
• Log P: 0.7797167
• 摩尔折射率: 95.4513 cm^3
• 极化性: 34.46363 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.16
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3