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

• ChemBase编号: 427626
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([C@@H]2[C@H]3[C@@H]([C@](N2)(c2ccccc2)CO)CN(C3)CC)c(nc([nH]1)CC)C
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1[nH]c(nc1C)CC)(CO)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-4-18-22-14(3)19(23-18)20-16-11-25(5-2)12-17(16)21(13-26,24-20)15-9-7-6-8-10-15/h6-10,16-17,20,24,26H,4-5,11-13H2,1-3H3,(H,22,23)/t16-,17+,20+,21-/m1/s1
• InChIKey: UIGMRZBSQOXNBX-SQBLYHGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9839246
• LogD (pH = 7.4): -1.2475204
• Log P: 1.2954013
• 摩尔折射率: 104.2904 cm^3
• 极化性: 40.89852 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -2.38
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5