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

• ChemBase编号: 711105
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(C)cccc1)CN(C2)CC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1ccccc1C)(CO)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-3-24-13-19-20(14-24)22(15-25,17-10-5-4-6-11-17)23-21(19)18-12-8-7-9-16(18)2/h4-12,19-21,23,25H,3,13-15H2,1-2H3/t19-,20+,21-,22-/m1/s1
• InChIKey: DCFSJNOJBWTSJQ-CIAFKFPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3940704
• LogD (pH = 7.4): -0.068551876
• Log P: 3.052321
• 摩尔折射率: 102.8402 cm^3
• 极化性: 40.522457 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: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.62
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4