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

• ChemBase编号: 561173
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1ccc(n2cncc2)cc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1)n1cncc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26-13-20-21(14-26)23(15-28,18-5-3-2-4-6-18)25-22(20)17-7-9-19(10-8-17)27-12-11-24-16-27/h2-12,16,20-22,25,28H,13-15H2,1H3/t20-,21+,22-,23-/m1/s1
• InChIKey: XUNUNUIETSYHBB-KAOXLYBCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8383808
• LogD (pH = 7.4): -1.0632466
• Log P: 1.945256
• 摩尔折射率: 120.9988 cm^3
• 极化性: 43.98774 Å^3
• 极化表面积: 53.32 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: 2.24
• LOG S: -2.84
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4