(4aR,10aS)-6,6-dimethyl-2-phenyl-1H,2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione

• ChemBase编号: 188203
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)N1)CC1=C(C2)CCCC1(C)C)c1ccccc1
• Canonical SMILES: O=C1NN(c2ccccc2)C(=O)[C@@H]2[C@H]1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C20H24N2O2/c1-20(2)10-6-7-13-11-16-15(12-17(13)20)18(23)21-22(19(16)24)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: SEEZGBPPAWHPMP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,10aS)-6,6-dimethyl-2-phenyl-1H,2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione
• IUPAC传统名: (4aR,10aS)-6,6-dimethyl-2-phenyl-3H,4aH,5H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione

登记号

• PubChem SID: 164244113
• PubChem CID: 6934412

理论计算性质

• Acid pKa: 10.355551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9587624
• LogD (pH = 7.4): 2.9583418
• Log P: 2.958768
• 摩尔折射率: 92.9086 cm^3
• 极化性: 36.082775 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds