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

• ChemBase编号: 185954
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C12=C(C[C@H]3[C@H](C(=O)NNC3=O)C1)CCCC2(C)C
• Canonical SMILES: O=C1NNC(=O)[C@@H]2[C@H]1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(18)16-15-12(9)17/h9-10H,3-7H2,1-2H3,(H,15,17)(H,16,18)/t9-,10+/m0/s1
• InChIKey: BABIJJWXNCRSSX-VHSXEESVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241864
• PubChem CID: 780048

理论计算性质

• Acid pKa: 9.389539
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0770837
• LogD (pH = 7.4): 1.0732135
• Log P: 1.0771333
• 摩尔折射率: 68.2343 cm^3
• 极化性: 26.515774 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 0
• 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