[(4-methanesulfonylphenyl)methyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 427039
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: S(=O)(=O)(c1ccc(CN(CC2N(Cc3c(C2)cccc3)C)C)cc1)C
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H26N2O2S/c1-21(13-16-8-10-20(11-9-16)25(3,23)24)15-19-12-17-6-4-5-7-18(17)14-22(19)2/h4-11,19H,12-15H2,1-3H3
• InChIKey: BYBDPHWCPIXMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51943696
• LogD (pH = 7.4): 2.1942716
• Log P: 2.5977244
• 摩尔折射率: 104.2158 cm^3
• 极化性: 41.03888 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5