methyl 5-chloro-3-{2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate

• ChemBase编号: 190137
• 分子式: C24H26ClN3O5
• 平均质量: 471.93334
• 单一同位素质量: 471.15609863
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)NC(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@@H]1C)cc(c(c3)OC)OC)cc(cc2)Cl
• InChI: InChI=1S/C24H26ClN3O5/c1-13-16-11-20(32-3)19(31-2)9-14(16)7-8-28(13)12-21(29)27-22-17-10-15(25)5-6-18(17)26-23(22)24(30)33-4/h5-6,9-11,13,26H,7-8,12H2,1-4H3,(H,27,29)/t13-/m0/s1
• InChIKey: JNWCNXRSZJBSPY-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-3-{2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate
• IUPAC传统名: methyl 5-chloro-3-{2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate

登记号

• PubChem SID: 164246047
• PubChem CID: 16397440

理论计算性质

• Acid pKa: 10.484222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.352002
• LogD (pH = 7.4): 4.208204
• Log P: 4.2443337
• 摩尔折射率: 127.4115 cm^3
• 极化性: 49.436893 Å^3
• 极化表面积: 92.89 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds