N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 384902
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1(CC1)c1ccccc1)c2)N(C)C
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H25N3O3S/c1-23(2)28(26,27)24-13-10-16-8-9-19(14-17(16)15-24)22-20(25)21(11-12-21)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: FTCYQQGYWOCQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.577121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3750856
• LogD (pH = 7.4): 2.3750865
• Log P: 2.3750868
• 摩尔折射率: 111.2088 cm^3
• 极化性: 43.06377 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3