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

• ChemBase编号: 582921
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(c(c(cc1)OC)C)C)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(c(c1C)C)OC)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-15-16(2)21(27-4)11-10-18(15)22-19-12-25(3)13-20(19)23(14-26,24-22)17-8-6-5-7-9-17/h5-11,19-20,22,24,26H,12-14H2,1-4H3/t19-,20+,22-,23-/m1/s1
• InChIKey: ONNNMULFSRACAX-IRMYBRCSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2321737
• LogD (pH = 7.4): 0.13243683
• Log P: 3.051263
• 摩尔折射率: 109.596 cm^3
• 极化性: 42.93332 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: 3.18
• LOG S: -3.58
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4