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

• ChemBase编号: 765608
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(ccc(c1)F)O)CN(C2)CC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cc(F)ccc1O)(CO)c1ccccc1
• InChI: InChI=1S/C21H25FN2O2/c1-2-24-11-17-18(12-24)21(13-25,14-6-4-3-5-7-14)23-20(17)16-10-15(22)8-9-19(16)26/h3-10,17-18,20,23,25-26H,2,11-13H2,1H3/t17-,18+,20-,21-/m1/s1
• InChIKey: NJSIIIFDLWEPBO-KOUHRCEDSA-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-fluorophenol
• IUPAC传统名: 2-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-4-fluorophenol
• 别名: 2-[(1S*,3S*,3aR*,6aS*)-5-ethyl-3-(hydroxymethyl)-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-4-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.166082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6899893
• LogD (pH = 7.4): 0.19287847
• Log P: 1.1769599
• 摩尔折射率: 99.9963 cm^3
• 极化性: 38.95714 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: 2.75
• LOG S: -2.56
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4