2-methyl-N-[3-(methylsulfanyl)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 609681
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C15H22N2OS/c1-17-11-13-7-4-3-6-12(13)10-14(17)15(18)16-8-5-9-19-2/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,16,18)
• InChIKey: INPAXDIUQLGMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(methylsulfanyl)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(methylsulfanyl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[3-(methylthio)propyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.741362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48584232
• LogD (pH = 7.4): 1.9004864
• Log P: 2.0694404
• 摩尔折射率: 82.2964 cm^3
• 极化性: 31.968813 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5