[(2S,6S)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 487846
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(c(ccn1)OC)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nccc(c1OC)OC)cccc3
• InChI: InChI=1S/C20H24N2O4/c1-24-18-7-8-21-16(19(18)25-2)10-22-9-15-14-5-3-4-6-17(14)26-13-20(15,11-22)12-23/h3-8,15,23H,9-13H2,1-2H3/t15-,20-/m1/s1
• InChIKey: VJMAAYCTOBGNOV-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(3,4-dimethoxypyridin-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-[(3,4-dimethoxypyridin-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-[(3,4-dimethoxypyridin-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: 14.978028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54036766
• LogD (pH = 7.4): 0.7790095
• Log P: 0.91001093
• 摩尔折射率: 97.5766 cm^3
• 极化性: 38.240402 Å^3
• 极化表面积: 64.05 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: 1.82
• LOG S: -2.35
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5