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

• ChemBase编号: 627693
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1ccncc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccncc1)cccc3
• InChI: InChI=1S/C18H20N2O2/c21-12-18-11-20(9-14-5-7-19-8-6-14)10-16(18)15-3-1-2-4-17(15)22-13-18/h1-8,16,21H,9-13H2/t16-,18-/m1/s1
• InChIKey: XVQHMTWFUXFEBQ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.76953
• LogD (pH = 7.4): -0.02422208
• Log P: 1.1438816
• 摩尔折射率: 85.1724 cm^3
• 极化性: 33.19791 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -0.15
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3