6-[(1-phenylethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 571021
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)NC(C)C)CC2)cc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15(2)22-21(25)24-12-11-18-13-20(10-9-19(18)14-24)28(26,27)23-16(3)17-7-5-4-6-8-17/h4-10,13,15-16,23H,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: JZWMFOZUCOERSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-phenylethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-isopropyl-6-[(1-phenylethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-isopropyl-6-{[(1-phenylethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.105329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8156843
• LogD (pH = 7.4): 2.8149364
• Log P: 2.8156939
• 摩尔折射率: 111.0083 cm^3
• 极化性: 43.375175 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.07
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4