3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoic acid

• ChemBase编号: 217096
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C22H26N2O6/c1-28-16-6-4-14(5-7-16)21-17-13-19(30-3)18(29-2)12-15(17)9-11-24(21)22(27)23-10-8-20(25)26/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: ITGGGKCDGOWUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoic acid
• IUPAC传统名: 3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanoic acid

登记号

• PubChem SID: 164273006
• PubChem CID: 16407223

理论计算性质

• Acid pKa: 3.9360902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5268486
• LogD (pH = 7.4): -1.0967941
• Log P: 2.0977783
• 摩尔折射率: 110.2113 cm^3
• 极化性: 42.52976 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 7
• 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