[(2S,6S)-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: 408063
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(on1)CC(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)CC(C)C)cccc3
• InChI: InChI=1S/C19H25N3O3/c1-13(2)7-18-20-17(21-25-18)9-22-8-15-14-5-3-4-6-16(14)24-12-19(15,10-22)11-23/h3-6,13,15,23H,7-12H2,1-2H3/t15-,19-/m1/s1
• InChIKey: DVODAOGXPKGYLN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-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)-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]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4267274
• LogD (pH = 7.4): 2.275411
• Log P: 2.3103766
• 摩尔折射率: 95.6733 cm^3
• 极化性: 36.507107 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.83
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5