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

• ChemBase编号: 488009
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1c(C#N)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccccc1C#N)ccc(c3)OC
• InChI: InChI=1S/C21H22N2O3/c1-25-17-6-7-18-19-11-23(10-16-5-3-2-4-15(16)9-22)12-21(19,13-24)14-26-20(18)8-17/h2-8,19,24H,10-14H2,1H3/t19-,21-/m1/s1
• InChIKey: DDRCJZZKRRHGTA-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(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}benzonitrile
• IUPAC传统名: 2-{[(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}benzonitrile
• 别名: 2-{[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}benzonitrile

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): -0.060945835
• LogD (pH = 7.4): 1.6252861
• Log P: 2.059979
• 摩尔折射率: 99.5141 cm^3
• 极化性: 38.442314 Å^3
• 极化表面积: 65.72 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: 2.02
• LOG S: -2.74
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4