[(2S,6S)-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 336283
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(n1C)c1ccccc1)cccc3
• InChI: InChI=1S/C24H24N2O3/c1-25-20(17-7-3-2-4-8-17)11-12-21(25)23(28)26-13-19-18-9-5-6-10-22(18)29-16-24(19,14-26)15-27/h2-12,19,27H,13-16H2,1H3/t19-,24-/m1/s1
• InChIKey: JMXRPXISPSAQIM-NTKDMRAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5089374
• LogD (pH = 7.4): 2.5089374
• Log P: 2.5089374
• 摩尔折射率: 112.2051 cm^3
• 极化性: 44.06157 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3