2-[(1R,3S,3aS,6aR)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-5-ethyl-1-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 331798
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: [C@@H]12[C@@H]([C@](N[C@@H]1c1cc3c(OC(C3)(C)C)cc1)(CCO)CO)CN(C2)CC
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)CC)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-4-23-11-16-17(12-23)21(13-25,7-8-24)22-19(16)14-5-6-18-15(9-14)10-20(2,3)26-18/h5-6,9,16-17,19,22,24-25H,4,7-8,10-13H2,1-3H3/t16-,17+,19-,21+/m1/s1
• InChIKey: SLTYLAJGRGUYJG-FKPGQJDZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-5-ethyl-1-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-ethyl-1-(hydroxymethyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-[(1R*,3S*,3aS*,6aR*)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-5-ethyl-1-(hydroxymethyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.731746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6492677
• LogD (pH = 7.4): -2.3642118
• Log P: 0.76365304
• 摩尔折射率: 103.1739 cm^3
• 极化性: 40.649452 Å^3
• 极化表面积: 64.96 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: 2.14
• LOG S: -2.65
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5