(1S,4S)-2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 433385
• 分子式: C12H14N4O
• 平均质量: 230.26576
• 单一同位素质量: 230.11676109
• SMILES: c12c(N3[C@@H]4C[C@@H](C3)CC4)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C12H14N4O/c1-7-15-10-11(13-6-14-12(10)17-7)16-5-8-2-3-9(16)4-8/h6,8-9H,2-5H2,1H3/t8-,9-/m0/s1
• InChIKey: KHTMGGAFSRLNKX-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-azabicyclo[2.2.1]heptane
• 别名: 7-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3907591
• LogD (pH = 7.4): 1.3909539
• Log P: 1.3909564
• 摩尔折射率: 63.075 cm^3
• 极化性: 23.892857 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1