3-(4-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 570794
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1ccc(C#CCO)cc1)CO
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C23H25NO4/c1-27-19-8-9-20-21-13-24(14-23(21,15-26)16-28-22(20)11-19)12-18-6-4-17(5-7-18)3-2-10-25/h4-9,11,21,25-26H,10,12-16H2,1H3/t21-,23-/m1/s1
• InChIKey: IGFFFXJKNIAQPQ-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.26

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.06184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0982208
• LogD (pH = 7.4): 0.61394185
• Log P: 1.910377
• 摩尔折射率: 106.2403 cm^3
• 极化性: 41.648197 Å^3
• 极化表面积: 62.16 Å^2