(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 218751
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C22H27N3O5/c1-14(21(26)24-17-6-5-7-18(12-17)28-2)23-22(27)25-9-8-15-10-19(29-3)20(30-4)11-16(15)13-25/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,27)(H,24,26)/t14-/m0/s1
• InChIKey: WLFUJFWSAAYBKC-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274661
• PubChem CID: 16408700

理论计算性质

• Acid pKa: 12.98937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0795915
• LogD (pH = 7.4): 2.0795906
• Log P: 2.0795915
• 摩尔折射率: 114.0003 cm^3
• 极化性: 43.201748 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 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