[(1R,3S,3aS,6aR)-1-ethyl-3-(3-fluoro-4-methylphenyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 392218
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(cc1)C)F)(CO)CC)CN(C2)c1ccccc1
• Canonical SMILES: CC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H27FN2O/c1-3-22(14-26)19-13-25(17-7-5-4-6-8-17)12-18(19)21(24-22)16-10-9-15(2)20(23)11-16/h4-11,18-19,21,24,26H,3,12-14H2,1-2H3/t18-,19+,21-,22+/m1/s1
• InChIKey: VHRDAKQAEFSAIP-KIZRIRGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.766047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6510383
• LogD (pH = 7.4): 1.2752893
• Log P: 3.8841922
• 摩尔折射率: 103.4665 cm^3
• 极化性: 39.737957 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.16
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4