3-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]propanoic acid

• ChemBase编号: 182107
• 分子式: C28H35NO6
• 平均质量: 481.5806
• 单一同位素质量: 481.24643785
• SMILES: C12=C(N(C3=C(C1c1cc(c(cc1)OC)OC)C(=O)CC(C3)(C)C)CCC(=O)O)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1C2=C(CC(CC2=O)(C)C)N(C2=C1C(=O)CC(C2)(C)C)CCC(=O)O
• InChI: InChI=1S/C28H35NO6/c1-27(2)12-17-25(19(30)14-27)24(16-7-8-21(34-5)22(11-16)35-6)26-18(29(17)10-9-23(32)33)13-28(3,4)15-20(26)31/h7-8,11,24H,9-10,12-15H2,1-6H3,(H,32,33)
• InChIKey: WPIXDULFEQZPCV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238017
• PubChem CID: 4585625

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.996124
• LogD (pH = 7.4): 0.43907225
• Log P: 2.200815
• 摩尔折射率: 134.9519 cm^3
• 极化性: 51.334267 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.034963

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds