3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]benzonitrile

• ChemBase编号: 528191
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc(c1)C#N)cccc3
• InChI: InChI=1S/C20H18N2O3/c21-9-14-4-3-5-15(8-14)19(24)22-10-17-16-6-1-2-7-18(16)25-13-20(17,11-22)12-23/h1-8,17,23H,10-13H2/t17-,20-/m1/s1
• InChIKey: OCLDVCOOLIVRPP-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]benzonitrile
• IUPAC传统名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]benzonitrile
• 别名: 3-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5742457
• LogD (pH = 7.4): 1.5742458
• Log P: 1.5742458
• 摩尔折射率: 93.38 cm^3
• 极化性: 35.473553 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2