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

• ChemBase编号: 217737
• 分子式: C25H32N2O7
• 平均质量: 472.53078
• 单一同位素质量: 472.22095137
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H32N2O7/c1-14(2)22(24(28)29)26-25(30)27-10-9-15-11-20(33-5)21(34-6)13-17(15)23(27)16-7-8-18(31-3)19(12-16)32-4/h7-8,11-14,22-23H,9-10H2,1-6H3,(H,26,30)(H,28,29)/t22-,23?/m0/s1
• InChIKey: LAAZYIQRYNGKLC-NQCNTLBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273647
• PubChem CID: 16407733

理论计算性质

• Acid pKa: 3.3198671
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9953638
• LogD (pH = 7.4): -0.262464
• Log P: 3.159354
• 摩尔折射率: 125.4646 cm^3
• 极化性: 48.738533 Å^3
• 极化表面积: 106.56 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