3-hydroxy-S-[2-(3,3,3-trifluoropropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase编号: 581432
• 分子式: C16H21F3N2O4S
• 平均质量: 394.4091496
• 单一同位素质量: 394.11741282
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CC(F)(F)F)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CC(F)(F)F)O
• InChI: InChI=1S/C16H21F3N2O4S/c1-11(22)4-6-20-26(24,25)14-3-2-12-5-7-21(10-13(12)8-14)15(23)9-16(17,18)19/h2-3,8,11,20,22H,4-7,9-10H2,1H3
• InChIKey: UHDYPFZDLSVHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(3,3,3-trifluoropropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.0406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86251664
• LogD (pH = 7.4): 0.8616308
• Log P: 0.86252797
• 摩尔折射率: 90.372 cm^3
• 极化性: 34.577084 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.45
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6