[(2S,6S)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 453298
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1oc(nn1)c1cnccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nnc(o1)c1cccnc1)cccc3
• InChI: InChI=1S/C20H20N4O3/c25-12-20-11-24(9-16(20)15-5-1-2-6-17(15)26-13-20)10-18-22-23-19(27-18)14-4-3-7-21-8-14/h1-8,16,25H,9-13H2/t16-,20-/m1/s1
• InChIKey: UKBXVSGOZDHVSC-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7948104
• LogD (pH = 7.4): -0.14472719
• Log P: 0.22325802
• 摩尔折射率: 110.5266 cm^3
• 极化性: 38.600056 Å^3
• 极化表面积: 84.51 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: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.54
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 4