2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-[5-(4-methylphenyl)furan-2-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 756212
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@H]12[C@H](N[C@@]([C@H]1CN(C2)C)(CCO)CO)c1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N2O3/c1-14-3-5-15(6-4-14)18-7-8-19(26-18)20-16-11-23(2)12-17(16)21(13-25,22-20)9-10-24/h3-8,16-17,20,22,24-25H,9-13H2,1-2H3/t16-,17+,20+,21+/m1/s1
• InChIKey: STVYDTIJOKQCSP-SEONNTABSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-[5-(4-methylphenyl)furan-2-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-5-methyl-3-[5-(4-methylphenyl)furan-2-yl]-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-{(1R*,3S*,3aS*,6aR*)-1-(hydroxymethyl)-5-methyl-3-[5-(4-methylphenyl)-2-furyl]octahydropyrrolo[3,4-c]pyrrol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.731518
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7871234
• LogD (pH = 7.4): -1.2203529
• Log P: 0.9683707
• 摩尔折射率: 102.0413 cm^3
• 极化性: 41.165257 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: 2.29
• LOG S: -2.75
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5