4-{[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-3-(2-methoxypyridin-3-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol

• ChemBase编号: 827602
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)C)(Cc1ccc(cc1)O)CO)c1c(nccc1)OC
• Canonical SMILES: OC[C@]1(Cc2ccc(cc2)O)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccnc1OC
• InChI: InChI=1S/C21H27N3O3/c1-24-11-17-18(12-24)21(13-25,10-14-5-7-15(26)8-6-14)23-19(17)16-4-3-9-22-20(16)27-2/h3-9,17-19,23,25-26H,10-13H2,1-2H3/t17-,18+,19-,21+/m1/s1
• InChIKey: LOXHHCXXZVRGGT-HDAAZOAOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-3-(2-methoxypyridin-3-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol
• IUPAC传统名: 4-{[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-3-(2-methoxypyridin-3-yl)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol
• 别名: 4-{[(1R*,3S*,3aS*,6aR*)-1-(hydroxymethyl)-3-(2-methoxypyridin-3-yl)-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 10.383885
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5382965
• LogD (pH = 7.4): -1.1276735
• Log P: 0.971888
• 摩尔折射率: 104.4061 cm^3
• 极化性: 40.856037 Å^3
• 极化表面积: 77.85 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: 6
• 质子供体: 3
• Log P: 1.55
• LOG S: -1.63
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5