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

• ChemBase编号: 190422
• 分子式: C23H25Cl2N3O5
• 平均质量: 494.3677
• 单一同位素质量: 493.11712628
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)NC(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)cc(cc2)Cl.Cl
• InChI: InChI=1S/C23H24ClN3O5.ClH/c1-12-15-10-19(31-2)18(28)8-13(15)6-7-27(12)11-20(29)26-21-16-9-14(24)4-5-17(16)25-22(21)23(30)32-3;/h4-5,8-10,12,25,28H,6-7,11H2,1-3H3,(H,26,29);1H/t12-;/m1./s1
• InChIKey: DRURCGVBBXVRRK-UTONKHPSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246332
• PubChem CID: 52993690

理论计算性质

• Acid pKa: 9.859122
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1966965
• LogD (pH = 7.4): 4.0602784
• Log P: 4.0984397
• 摩尔折射率: 122.9292 cm^3
• 极化性: 47.52901 Å^3
• 极化表面积: 103.89 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

• 成盐信息: HCl
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds