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

• ChemBase编号: 217231
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: N1(C(=O)N[C@H](C(=O)OC)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)OC)C
• InChI: InChI=1S/C23H28N2O6/c1-14(22(26)31-5)24-23(27)25-11-10-16-12-19(29-3)20(30-4)13-18(16)21(25)15-6-8-17(28-2)9-7-15/h6-9,12-14,21H,10-11H2,1-5H3,(H,24,27)/t14-,21?/m0/s1
• InChIKey: CEOORNUSJFXOLH-YXWRBFHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273141
• PubChem CID: 16407327

理论计算性质

• Acid pKa: 14.323862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.575424
• LogD (pH = 7.4): 2.575424
• Log P: 2.575424
• 摩尔折射率: 114.7749 cm^3
• 极化性: 44.6113 Å^3
• 极化表面积: 86.33 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

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