[(2S,6S)-4-(2-methylpyridin-4-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 786709
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: [C@@]12([C@H](CN(C1)c1cc(ncc1)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1ccnc(c1)C)cccc3
• InChI: InChI=1S/C18H20N2O2/c1-13-8-14(6-7-19-13)20-9-16-15-4-2-3-5-17(15)22-12-18(16,10-20)11-21/h2-8,16,21H,9-12H2,1H3/t16-,18-/m1/s1
• InChIKey: NDCBHWSXEUDMBL-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0060359715
• LogD (pH = 7.4): 0.18899353
• Log P: 1.4418988
• 摩尔折射率: 85.6498 cm^3
• 极化性: 32.73159 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.45
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2