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

• ChemBase编号: 415063
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)CC)c1oc(cc1)CO)(c1ccccc1)CO
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1ccc(o1)CO)(CO)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-2-22-10-16-17(11-22)20(13-24,14-6-4-3-5-7-14)21-19(16)18-9-8-15(12-23)25-18/h3-9,16-17,19,21,23-24H,2,10-13H2,1H3/t16-,17+,19+,20-/m1/s1
• InChIKey: XIPARAVQLUQMQE-LCLWPZTBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6388624
• LogD (pH = 7.4): -1.3076187
• Log P: 0.7517975
• 摩尔折射率: 96.8833 cm^3
• 极化性: 38.02378 Å^3
• 极化表面积: 68.87 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: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -1.69
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5