2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 618649
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: [C@H]12[C@H](N[C@@]([C@H]1CN(C2)CC)(CCO)CO)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)CC)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H28N2O5/c1-3-21-8-13-14(9-21)19(10-23,4-5-22)20-17(13)12-6-15(24-2)18-16(7-12)25-11-26-18/h6-7,13-14,17,20,22-23H,3-5,8-11H2,1-2H3/t13-,14+,17-,19+/m1/s1
• InChIKey: SLALXRIOFWVPHY-AHMDFLBRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-[(1R*,3S*,3aS*,6aR*)-5-ethyl-1-(hydroxymethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)octahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.731657
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.53785
• LogD (pH = 7.4): -3.132696
• Log P: -0.35015368
• 摩尔折射率: 96.5742 cm^3
• 极化性: 38.425102 Å^3
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.6
• LOG S: -1.36
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 6