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

• ChemBase编号: 848495
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1cc3c(cc1C)OCO3)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cc2OCOc2cc1C)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-14-8-19-20(27-13-26-19)9-16(14)21-17-10-24(2)11-18(17)22(12-25,23-21)15-6-4-3-5-7-15/h3-9,17-18,21,23,25H,10-13H2,1-2H3/t17-,18+,21-,22-/m1/s1
• InChIKey: XCVOFTVJMJFGQQ-GMQQQROESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8097813
• LogD (pH = 7.4): -0.37543127
• Log P: 2.3187463
• 摩尔折射率: 103.8585 cm^3
• 极化性: 41.091156 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.01
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3