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

• ChemBase编号: 751562
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)CC)(CC(C)C)CO)c1c(ccc(c1)F)OC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cc(F)ccc1OC)(CO)CC(C)C
• InChI: InChI=1S/C20H31FN2O2/c1-5-23-10-16-17(11-23)20(12-24,9-13(2)3)22-19(16)15-8-14(21)6-7-18(15)25-4/h6-8,13,16-17,19,22,24H,5,9-12H2,1-4H3/t16-,17+,19-,20+/m1/s1
• InChIKey: IQQBCARRPVCSJL-BWPNAZKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.765018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.712355
• LogD (pH = 7.4): -0.36869705
• Log P: 2.410375
• 摩尔折射率: 98.2882 cm^3
• 极化性: 38.64793 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.87
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6