2-(2-hydroxy-3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 662215
• 分子式: C19H24N2O4S2
• 平均质量: 408.53486
• 单一同位素质量: 408.11774926
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(C(C)C)O)CC2)cc1)NCc1sccc1
• Canonical SMILES: OC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)C(C)C
• InChI: InChI=1S/C19H24N2O4S2/c1-13(2)18(22)19(23)21-8-7-14-10-17(6-5-15(14)12-21)27(24,25)20-11-16-4-3-9-26-16/h3-6,9-10,13,18,20,22H,7-8,11-12H2,1-2H3
• InChIKey: DSCNOOKZDQNCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-hydroxy-3-methylbutanoyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2-hydroxy-3-methylbutanoyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.111637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2874887
• LogD (pH = 7.4): 2.2867515
• Log P: 2.2874982
• 摩尔折射率: 105.9303 cm^3
• 极化性: 41.5613 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.31
• LOG S: -4.15
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5