[(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(2-phenylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 370018
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)C)(CC(C)C)CO)c1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-17(2)13-24(16-27)22-15-26(3)14-21(22)23(25-24)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,17,21-23,25,27H,13-16H2,1-3H3/t21-,22+,23-,24+/m1/s1
• InChIKey: XQWAPSKEGMLKCG-QPXUXIHVSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(2-phenylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(2-phenylphenyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-3-biphenyl-2-yl-1-isobutyl-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.766385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8501784
• LogD (pH = 7.4): 0.060569163
• Log P: 3.715762
• 摩尔折射率: 111.9962 cm^3
• 极化性: 45.711525 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -4.58
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5