(1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 540581
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(N3C[C@H]4C(=O)N([C@@H](C3)CC4)C)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H19N5O2/c1-3-11-18-12-13(16-8-17-14(12)22-11)20-6-9-4-5-10(7-20)19(2)15(9)21/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1
• InChIKey: ZBBGGXCEHPMOET-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0473901
• LogD (pH = 7.4): 1.0475863
• Log P: 1.0475888
• 摩尔折射率: 80.6944 cm^3
• 极化性: 30.654633 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.47
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2