(3aR,9aS)-2-(4-methoxyphenyl)-5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

• ChemBase编号: 185695
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC1=C(C2)C(CCC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2)10-4-5-13-11-16-17(12-18(13)21)20(24)22(19(16)23)14-6-8-15(25-3)9-7-14/h6-9,16-17H,4-5,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KRACRVVHXOTNTQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,9aS)-2-(4-methoxyphenyl)-5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione
• IUPAC传统名: (3aR,9aS)-2-(4-methoxyphenyl)-5,5-dimethyl-3aH,4H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

登记号

• PubChem SID: 164241605
• PubChem CID: 929108

理论计算性质

• Acid pKa: 16.565865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3791542
• LogD (pH = 7.4): 3.3791542
• Log P: 3.3791542
• 摩尔折射率: 96.0718 cm^3
• 极化性: 37.46126 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds