[(1S,3S,3aS,6aR)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 637447
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc(c(cc1)OCC)CO)(c1ccccc1)CO
• Canonical SMILES: CCOc1ccc(cc1CO)[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-3-28-21-10-9-16(11-17(21)14-26)22-19-12-25(2)13-20(19)23(15-27,24-22)18-7-5-4-6-8-18/h4-11,19-20,22,24,26-27H,3,12-15H2,1-2H3/t19-,20+,22-,23-/m1/s1
• InChIKey: CTZZQIDPBFNLCJ-IRMYBRCSSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3S,3aS,6aR)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3S,3aS,6aR)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: {2-ethoxy-5-[(1S*,3S*,3aR*,6aS*)-3-(hydroxymethyl)-5-methyl-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.369761
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.571662
• LogD (pH = 7.4): -1.1570824
• Log P: 1.6138785
• 摩尔折射率: 111.0781 cm^3
• 极化性: 43.682827 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.5
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6