1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 741160
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H25NO5/c1-25-15-4-2-12(3-5-15)16(21)6-7-19(24)20-10-13-8-17(22)18(23)9-14(13)11-20/h2-5,13-14,17-18,22-23H,6-11H2,1H3/t13-,14+,17-,18-/m0/s1
• InChIKey: ZMLBWWBSNJKFNE-DACLVMHWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1-(4-methoxyphenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 13.873327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.061973393
• LogD (pH = 7.4): -0.0619734
• Log P: -0.061973255
• 摩尔折射率: 92.3479 cm^3
• 极化性: 36.023705 Å^3
• 极化表面积: 87.07 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: 2
• Log P: 0.57
• LOG S: -2.22
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5