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

• ChemBase编号: 854645
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(c(OC)ccc1)O)CN(C2)CC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cccc(c1O)OC)(CO)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-3-24-12-17-18(13-24)22(14-25,15-8-5-4-6-9-15)23-20(17)16-10-7-11-19(27-2)21(16)26/h4-11,17-18,20,23,25-26H,3,12-14H2,1-2H3/t17-,18+,20-,22-/m1/s1
• InChIKey: HHEYIDPEAJPVHB-BAYUQKDNSA-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]-6-methoxyphenol
• IUPAC传统名: 2-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-6-methoxyphenol
• 别名: 2-[(1S*,3S*,3aR*,6aS*)-5-ethyl-3-(hydroxymethyl)-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.825521
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1773498
• LogD (pH = 7.4): -0.63087744
• Log P: 0.9842913
• 摩尔折射率: 106.2431 cm^3
• 极化性: 41.83158 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.16
• LOG S: -2.73
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5