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

• ChemBase编号: 650271
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1ccc(CCC(O)(C)C)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(cc1)CCC(O)(C)C)cccc3
• InChI: InChI=1S/C24H31NO3/c1-23(2,27)12-11-18-7-9-19(10-8-18)13-25-14-21-20-5-3-4-6-22(20)28-17-24(21,15-25)16-26/h3-10,21,26-27H,11-17H2,1-2H3/t21-,24-/m1/s1
• InChIKey: WUNFPYPQCCMLJP-ZJSXRUAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19573747
• LogD (pH = 7.4): 1.378743
• Log P: 3.0245857
• 摩尔折射率: 112.5582 cm^3
• 极化性: 43.854362 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.65
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6