(1R,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 731235
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(N3C[C@@H]4N(C[C@H](C3)CC4)CCC)ncnc2oc(n1)CC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C17H25N5O/c1-3-7-21-8-12-5-6-13(21)10-22(9-12)16-15-17(19-11-18-16)23-14(4-2)20-15/h11-13H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: QKTQRYDQNYIMGS-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7314505
• LogD (pH = 7.4): 0.7106921
• Log P: 2.586455
• 摩尔折射率: 90.2938 cm^3
• 极化性: 34.612328 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.97
• LOG S: -2.17
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4