2-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-4-methylphenol

• ChemBase编号: 528786
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(ccc(c1)C)O)CN(C2)CC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cc(C)ccc1O)(CO)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-3-24-12-18-19(13-24)22(14-25,16-7-5-4-6-8-16)23-21(18)17-11-15(2)9-10-20(17)26/h4-11,18-19,21,23,25-26H,3,12-14H2,1-2H3/t18-,19+,21-,22-/m1/s1
• InChIKey: VQUUOTAODHGYFX-NPDDRXJXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.735425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6054718
• LogD (pH = 7.4): -0.030975131
• Log P: 1.5772498
• 摩尔折射率: 104.8211 cm^3
• 极化性: 41.092133 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -2.58
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4