(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

• ChemBase编号: 5797
• 分子式: C18H20N2O7S
• 平均质量: 408.4256
• 单一同位素质量: 408.09912199
• SMILES: c1c(O)c(OC)cc2[C@H](C(=O)NO)N(CCc12)S(=O)(=O)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC
• InChI: InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
• InChIKey: AYFCYVLVRYQGME-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• IUPAC传统名: (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
• 别名: (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE

登记号

• PubChem SID: 99444641; 160969224
• PubChem CID: 15942651

理论计算性质

JChem

• Acid pKa: 8.641232
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0515857
• LogD (pH = 7.4): 1.0277076
• Log P: 1.0518978
• 摩尔折射率: 100.2555 cm^3
• 极化性: 39.427025 Å^3
• 极化表面积: 125.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -2.83
• 溶解度: 6.02e-01 g/l

详细说明

DrugBank - DB08170

Drug information: experimental