(3aR,5S,6S,7aS)-2-(4-methoxy-3,5-dimethylbenzoyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 383865
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H25NO4/c1-10-4-12(5-11(2)17(10)23-3)18(22)19-8-13-6-15(20)16(21)7-14(13)9-19/h4-5,13-16,20-21H,6-9H2,1-3H3/t13-,14+,15-,16-/m0/s1
• InChIKey: ZRBAARJKJNCKPX-FZKCQIBNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-(4-methoxy-3,5-dimethylbenzoyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-(4-methoxy-3,5-dimethylbenzoyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-(4-methoxy-3,5-dimethylbenzoyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2399418
• LogD (pH = 7.4): 1.2399421
• Log P: 1.2399422
• 摩尔折射率: 88.3904 cm^3
• 极化性: 33.74307 Å^3
• 极化表面积: 70.0 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: 0.97
• LOG S: -2.36
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2