2-[2-(ethylsulfanyl)propanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 516156
• 分子式: C19H23N3O3S2
• 平均质量: 405.53422
• 单一同位素质量: 405.11808361
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)C(SCC)C)CCc2cc1
• Canonical SMILES: CCSC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)C
• InChI: InChI=1S/C19H23N3O3S2/c1-3-26-14(2)19(23)22-10-8-15-6-7-18(11-16(15)13-22)27(24,25)21-17-5-4-9-20-12-17/h4-7,9,11-12,14,21H,3,8,10,13H2,1-2H3
• InChIKey: OQAGXPARISMFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)propanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)propanoyl]-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[2-(ethylthio)propanoyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8758751
• LogD (pH = 7.4): 1.5282995
• Log P: 1.8867872
• 摩尔折射率: 108.6287 cm^3
• 极化性: 42.572876 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 3.0
• LOG S: -4.72
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5