(4aR,8aS)-7-(4-methylpent-3-en-1-yl)-2-phenyl-1,2,3,4,4a,5,8,8a-octahydrophthalazine-1,4-dione

• ChemBase编号: 189301
• 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)CC=C(C2)CCC=C(C)C)c1ccccc1
• Canonical SMILES: CC(=CCCC1=CC[C@@H]2[C@H](C1)C(=O)N(NC2=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N2O2/c1-14(2)7-6-8-15-11-12-17-18(13-15)20(24)22(21-19(17)23)16-9-4-3-5-10-16/h3-5,7,9-11,17-18H,6,8,12-13H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: XMGHGZFUAASIJW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-7-(4-methylpent-3-en-1-yl)-2-phenyl-1,2,3,4,4a,5,8,8a-octahydrophthalazine-1,4-dione
• IUPAC传统名: (4aR,8aS)-7-(4-methylpent-3-en-1-yl)-2-phenyl-4a,5,8,8a-tetrahydro-3H-phthalazine-1,4-dione

登记号

• PubChem SID: 164245211
• PubChem CID: 904807

理论计算性质

• Acid pKa: 10.129706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3626342
• LogD (pH = 7.4): 3.361927
• Log P: 3.3626432
• 摩尔折射率: 96.0057 cm^3
• 极化性: 36.572598 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 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