[(3S,7S)-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 390208
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(N3C[C@]4([C@@H](C3)COc3c(C4)cccc3)CO)ncnc2oc(n1)CC
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C20H22N4O3/c1-2-16-23-17-18(21-12-22-19(17)27-16)24-8-14-9-26-15-6-4-3-5-13(15)7-20(14,10-24)11-25/h3-6,12,14,25H,2,7-11H2,1H3/t14-,20-/m0/s1
• InChIKey: FTNAMJBFEQFZLS-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0668461
• LogD (pH = 7.4): 2.067046
• Log P: 2.0670485
• 摩尔折射率: 100.5345 cm^3
• 极化性: 38.39124 Å^3
• 极化表面积: 84.51 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3