ethyl 5-fluoro-3-{2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate

• ChemBase编号: 190235
• 分子式: C24H26FN3O5
• 平均质量: 455.4787432
• 单一同位素质量: 455.18564917
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)cc(cc2)F
• InChI: InChI=1S/C24H26FN3O5/c1-4-33-24(31)23-22(17-10-15(25)5-6-18(17)26-23)27-21(30)12-28-8-7-14-9-19(29)20(32-3)11-16(14)13(28)2/h5-6,9-11,13,26,29H,4,7-8,12H2,1-3H3,(H,27,30)/t13-/m1/s1
• InChIKey: FDIBRKPSTFBOJU-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-fluoro-3-{2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-fluoro-3-{2-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate

登记号

• PubChem SID: 164246145
• PubChem CID: 16397467

理论计算性质

• Acid pKa: 9.888269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.099047
• LogD (pH = 7.4): 3.9564707
• Log P: 3.9939046
• 摩尔折射率: 123.0894 cm^3
• 极化性: 47.16543 Å^3
• 极化表面积: 103.89 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

• 分类: Derivatives & analogs of Natural Compounds