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

• ChemBase编号: 641102
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(ccc1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccc(n1)C)cccc3
• InChI: InChI=1S/C19H22N2O2/c1-14-5-4-6-15(20-14)9-21-10-17-16-7-2-3-8-18(16)23-13-19(17,11-21)12-22/h2-8,17,22H,9-13H2,1H3/t17-,19-/m1/s1
• InChIKey: XCQIFPIMIYBNCI-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(6-methylpyridin-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-[(6-methylpyridin-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-[(6-methylpyridin-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: 14.978029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9086407
• LogD (pH = 7.4): 0.81903946
• Log P: 1.3567237
• 摩尔折射率: 89.2417 cm^3
• 极化性: 34.96503 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: 1.75
• LOG S: -0.65
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3