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

• ChemBase编号: 365509
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(OC)cccc1OC)CO
• Canonical SMILES: COc1cccc(c1CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1)OC
• InChI: InChI=1S/C21H25NO4/c1-24-18-8-5-9-19(25-2)16(18)10-22-11-17-15-6-3-4-7-20(15)26-14-21(17,12-22)13-23/h3-9,17,23H,10-14H2,1-2H3/t17-,21-/m1/s1
• InChIKey: VQUHXFZMICGMNJ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2,6-dimethoxyphenyl)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-[(2,6-dimethoxyphenyl)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-(2,6-dimethoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5072642
• LogD (pH = 7.4): 1.264382
• Log P: 2.0462115
• 摩尔折射率: 100.2557 cm^3
• 极化性: 39.130573 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.92
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5