[(2S,6S)-4-(2-ethoxypyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 387449
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H22N2O4/c1-2-25-18-15(7-5-9-21-18)19(24)22-10-16-14-6-3-4-8-17(14)26-13-20(16,11-22)12-23/h3-9,16,23H,2,10-13H2,1H3/t16-,20-/m1/s1
• InChIKey: VDZAMHIUSMXYDK-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2-ethoxypyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(2-ethoxypyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(2-ethoxypyridin-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2940122
• LogD (pH = 7.4): 1.2940707
• Log P: 1.2940714
• 摩尔折射率: 97.0268 cm^3
• 极化性: 37.126797 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4