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

• ChemBase编号: 689574
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: [C@@H]12[C@@H]([C@](N[C@@H]1c1cc(c(cc1)OCC)CO)(CCO)CO)CN(C2)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C19H30N2O4/c1-3-25-17-5-4-13(8-14(17)11-23)18-15-9-21(2)10-16(15)19(12-24,20-18)6-7-22/h4-5,8,15-16,18,20,22-24H,3,6-7,9-12H2,1-2H3/t15-,16+,18-,19+/m1/s1
• InChIKey: XKTJWXOXZCDTTB-JFRXWTBNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 4
• Log P: -0.21
• LOG S: -0.57

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.398945
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.943705
• LogD (pH = 7.4): -3.6586347
• Log P: -0.7407369
• 摩尔折射率: 97.6232 cm^3
• 极化性: 38.392365 Å^3
• 极化表面积: 85.19 Å^2