11-(3,3,6,6-tetramethyl-1,8-dioxo-9-phenyl-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl)undecanoic acid

• ChemBase编号: 208152
• 分子式: C34H47NO4
• 平均质量: 533.74128
• 单一同位素质量: 533.35050899
• SMILES: C12=C(N(C3=C(C1c1ccccc1)C(=O)CC(C3)(C)C)CCCCCCCCCCC(=O)O)CC(CC2=O)(C)C
• Canonical SMILES: OC(=O)CCCCCCCCCCN1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(C)(C)CC2=O)c1ccccc1
• InChI: InChI=1S/C34H47NO4/c1-33(2)20-25-31(27(36)22-33)30(24-16-12-11-13-17-24)32-26(21-34(3,4)23-28(32)37)35(25)19-15-10-8-6-5-7-9-14-18-29(38)39/h11-13,16-17,30H,5-10,14-15,18-23H2,1-4H3,(H,38,39)
• InChIKey: IQRUUIVOWAYBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3,3,6,6-tetramethyl-1,8-dioxo-9-phenyl-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl)undecanoic acid
• IUPAC传统名: 11-(3,3,6,6-tetramethyl-1,8-dioxo-9-phenyl-4,5,7,9-tetrahydro-2H-acridin-10-yl)undecanoic acid

登记号

• PubChem SID: 164264062
• PubChem CID: 1782836

理论计算性质

• Acid pKa: 4.6314006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.5974474
• LogD (pH = 7.4): 4.394716
• Log P: 5.5775967
• 摩尔折射率: 158.9875 cm^3
• 极化性: 61.01759 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds