5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 454341
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(=O)c2n(cc(c2)C#N)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(cn1C)C#N)cccc3
• InChI: InChI=1S/C19H19N3O3/c1-21-8-13(7-20)6-16(21)18(24)22-9-15-14-4-2-3-5-17(14)25-12-19(15,10-22)11-23/h2-6,8,15,23H,9-12H2,1H3/t15-,19-/m1/s1
• InChIKey: UWWAQDDLALRWET-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7978071
• LogD (pH = 7.4): 0.79780716
• Log P: 0.79780716
• 摩尔折射率: 92.913 cm^3
• 极化性: 34.96832 Å^3
• 极化表面积: 78.49 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: -0.05
• LOG S: -3.19
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 2