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

• ChemBase编号: 672633
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cnccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccnc1)ccc(c3)OC
• InChI: InChI=1S/C19H22N2O3/c1-23-15-4-5-16-17-10-21(9-14-3-2-6-20-8-14)11-19(17,12-22)13-24-18(16)7-15/h2-8,17,22H,9-13H2,1H3/t17-,19-/m1/s1
• InChIKey: FHMJOTUJUIGOOF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(pyridin-3-ylmethyl)-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)-11-methoxy-4-(pyridin-3-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-(pyridin-3-ylmethyl)-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): -1.7386624
• LogD (pH = 7.4): 0.032997698
• Log P: 0.98621035
• 摩尔折射率: 91.6356 cm^3
• 极化性: 35.713455 Å^3
• 极化表面积: 54.82 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: 1.09
• LOG S: -0.2
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4