(benzylsulfamoyl)[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine

• ChemBase编号: 387569
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(NC(CN1Cc2c(CC1)cccc2)C)NCc1ccccc1
• Canonical SMILES: CC(NS(=O)(=O)NCc1ccccc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2S/c1-16(14-22-12-11-18-9-5-6-10-19(18)15-22)21-25(23,24)20-13-17-7-3-2-4-8-17/h2-10,16,20-21H,11-15H2,1H3
• InChIKey: ODIQSAKFMCHTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC传统名: (benzylsulfamoyl)[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amine
• 别名: N-benzyl-N'-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.770415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55763537
• LogD (pH = 7.4): 2.1147501
• Log P: 2.3801024
• 摩尔折射率: 101.6077 cm^3
• 极化性: 40.36456 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.55
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5