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

• ChemBase编号: 217103
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: N1(C(=O)N[C@H](C(=O)O)CC(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C25H32N2O6/c1-15(2)12-20(24(28)29)26-25(30)27-11-10-17-13-21(32-4)22(33-5)14-19(17)23(27)16-6-8-18(31-3)9-7-16/h6-9,13-15,20,23H,10-12H2,1-5H3,(H,26,30)(H,28,29)/t20-,23?/m0/s1
• InChIKey: IUFXPBVRSZEFGW-AJZOCDQUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273013
• PubChem CID: 16407230

理论计算性质

• Acid pKa: 3.583265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7721413
• LogD (pH = 7.4): 0.3348332
• Log P: 3.68364
• 摩尔折射率: 123.6794 cm^3
• 极化性: 48.034824 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 8
• 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