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

• ChemBase编号: 730174
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1nc(on1)CC(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)CC(C)C)ccc(c3)OC
• InChI: InChI=1S/C20H27N3O4/c1-13(2)6-19-21-18(22-27-19)9-23-8-16-15-5-4-14(25-3)7-17(15)26-12-20(16,10-23)11-24/h4-5,7,13,16,24H,6,8-12H2,1-3H3/t16-,20-/m1/s1
• InChIKey: CBHUCOQUYRYINU-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-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)-11-methoxy-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-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-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-7-methoxy-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): 1.3410164
• LogD (pH = 7.4): 2.0880976
• Log P: 2.1142926
• 摩尔折射率: 102.1365 cm^3
• 极化性: 39.041416 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.87
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 6