2-amino-6-[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]hexanoic acid

• ChemBase编号: 208760
• 分子式: C31H42N2O6
• 平均质量: 538.67498
• 单一同位素质量: 538.30428707
• SMILES: C12=C(N(C3=C(C1c1cc(c(cc1)OC)OC)C(=O)CC(C3)(C)C)CCCCC(C(=O)O)N)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C1C2=C(CC(CC2=O)(C)C)N(C2=C1C(=O)CC(C2)(C)C)CCCCC(C(=O)O)N
• InChI: InChI=1S/C31H42N2O6/c1-30(2)14-20-27(22(34)16-30)26(18-10-11-24(38-5)25(13-18)39-6)28-21(15-31(3,4)17-23(28)35)33(20)12-8-7-9-19(32)29(36)37/h10-11,13,19,26H,7-9,12,14-17,32H2,1-6H3,(H,36,37)
• InChIKey: HSQPBPOYFXREMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264670
• PubChem CID: 4834715

理论计算性质

• Acid pKa: 2.1594274
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.84679174
• LogD (pH = 7.4): 1.2831929
• Log P: 1.2731223
• 摩尔折射率: 152.0586 cm^3
• 极化性: 58.377777 Å^3
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 9
• 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