1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 390240
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c12c(c(co1)CC(=O)N1C[C@H]3[C@@H](C1)C[C@@H]([C@H](C3)O)O)c(cc(c2C)C)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H27NO4/c1-11-4-12(2)20-16(10-26-21(20)13(11)3)7-19(25)22-8-14-5-17(23)18(24)6-15(14)9-22/h4,10,14-15,17-18,23-24H,5-9H2,1-3H3/t14-,15+,17-,18-/m0/s1
• InChIKey: HEFDQXJNCRXPOI-MVJTYMMSSA-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]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0503235
• LogD (pH = 7.4): 2.0503235
• Log P: 2.0503235
• 摩尔折射率: 99.8609 cm^3
• 极化性: 39.395916 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2