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

• ChemBase编号: 218768
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)N[C@H](C(=O)Nc2cc(OC)ccc2)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C28H31N3O5/c1-18(27(32)30-21-11-8-12-22(16-21)34-2)29-28(33)31-14-13-20-15-24(35-3)25(36-4)17-23(20)26(31)19-9-6-5-7-10-19/h5-12,15-18,26H,13-14H2,1-4H3,(H,29,33)(H,30,32)/t18-,26?/m0/s1
• InChIKey: OIQMTJDZZGDMID-MDYZWHIJSA-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]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: (2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(3-methoxyphenyl)propanamide

登记号

• PubChem SID: 164274678
• PubChem CID: 16408716

理论计算性质

• Acid pKa: 12.991851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8638318
• LogD (pH = 7.4): 3.8638308
• Log P: 3.8638318
• 摩尔折射率: 138.2831 cm^3
• 极化性: 52.767437 Å^3
• 极化表面积: 89.13 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