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

• ChemBase编号: 578386
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(cc1)OC)O)(CO)CC)CN(C2)c1ccccc1
• Canonical SMILES: CC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-22(14-25)18-13-24(16-7-5-4-6-8-16)12-17(18)21(23-22)15-9-10-20(27-2)19(26)11-15/h4-11,17-18,21,23,25-26H,3,12-14H2,1-2H3/t17-,18+,21-,22+/m1/s1
• InChIKey: IMPLBWURSSQCQE-OSZJIOELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4450835
• LogD (pH = 7.4): 0.45171493
• Log P: 2.1647618
• 摩尔折射率: 106.653 cm^3
• 极化性: 41.44583 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: 4
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.01
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5