(2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 217130
• 分子式: C23H28N2O5S
• 平均质量: 444.54382
• 单一同位素质量: 444.17189301
• SMILES: N1(C(=O)N[C@H](C(=O)O)CCSC)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H28N2O5S/c1-29-19-13-16-9-11-25(23(28)24-18(22(26)27)10-12-31-3)21(15-7-5-4-6-8-15)17(16)14-20(19)30-2/h4-8,13-14,18,21H,9-12H2,1-3H3,(H,24,28)(H,26,27)/t18-,21?/m0/s1
• InChIKey: YNXOANUOEUPDPD-YMXDCFFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273040
• PubChem CID: 16407251

理论计算性质

• Acid pKa: 3.6208057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3633451
• LogD (pH = 7.4): -0.09703643
• Log P: 3.2386296
• 摩尔折射率: 120.6313 cm^3
• 极化性: 46.729473 Å^3
• 极化表面积: 88.1 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds