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

• ChemBase编号: 842848
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc(C=C)ccc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1)C=C)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-3-16-8-7-9-17(12-16)21-19-13-24(2)14-20(19)22(15-25,23-21)18-10-5-4-6-11-18/h3-12,19-21,23,25H,1,13-15H2,2H3/t19-,20+,21-,22-/m1/s1
• InChIKey: KIHLFSYUGJGAFS-CIAFKFPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3468356
• LogD (pH = 7.4): 0.03332174
• Log P: 2.9187937
• 摩尔折射率: 102.7367 cm^3
• 极化性: 40.443424 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: 3.23
• LOG S: -3.39
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4