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

• ChemBase编号: 761302
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@H]12[C@H](N[C@H]([C@H]1CN(C2)c1ccccc1)CO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H28N2O2/c1-14-10-21(26-3)15(2)9-17(14)22-19-12-24(16-7-5-4-6-8-16)11-18(19)20(13-25)23-22/h4-10,18-20,22-23,25H,11-13H2,1-3H3/t18-,19+,20-,22+/m0/s1
• InChIKey: UCVUULVEUXZJPD-CUXKYVRBSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-3-(4-methoxy-2,5-dimethylphenyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-(4-methoxy-2,5-dimethylphenyl)-5-phenyl-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-3-(4-methoxy-2,5-dimethylphenyl)-5-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.107759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06211012
• LogD (pH = 7.4): 0.7180366
• Log P: 3.2941415
• 摩尔折射率: 105.5923 cm^3
• 极化性: 40.69789 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: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.44
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4