[(1S,3S,3aS,6aR)-3-(5-fluoro-2-methoxyphenyl)-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 357323
• 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)OC)CN(C2)C
• Canonical SMILES: COc1ccc(cc1[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-24-11-17-18(12-24)21(13-25,14-6-4-3-5-7-14)23-20(17)16-10-15(22)8-9-19(16)26-2/h3-10,17-18,20,23,25H,11-13H2,1-2H3/t17-,18+,20-,21-/m1/s1
• InChIKey: CEQTZTDGCLQRMR-KOUHRCEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5185418
• LogD (pH = 7.4): 0.0036981488
• Log P: 2.1671221
• 摩尔折射率: 99.73 cm^3
• 极化性: 39.028744 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 2.57
• LOG S: -2.98
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4