[(2S,6S)-4-[(5-ethylfuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 588337
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1oc(cc1)CC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(o1)CC)cccc3
• InChI: InChI=1S/C19H23NO3/c1-2-14-7-8-15(23-14)9-20-10-17-16-5-3-4-6-18(16)22-13-19(17,11-20)12-21/h3-8,17,21H,2,9-13H2,1H3/t17-,19-/m1/s1
• InChIKey: WZZTZKDEDNNMMA-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-ethylfuran-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-[(5-ethylfuran-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-[(5-ethyl-2-furyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77447456
• LogD (pH = 7.4): 0.96675366
• Log P: 2.1438844
• 摩尔折射率: 89.3939 cm^3
• 极化性: 34.565804 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.99
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4