3-hydroxy-S-[2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido

• ChemBase编号: 740185
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3(CC3)C)CC2)cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1(C)CC1)O
• InChI: InChI=1S/C18H26N2O4S/c1-13(21)5-9-19-25(23,24)16-4-3-15-12-20(10-6-14(15)11-16)17(22)18(2)7-8-18/h3-4,11,13,19,21H,5-10,12H2,1-2H3
• InChIKey: HWHZVLPNLACFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-[(1-methylcyclopropyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.129085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1333662
• LogD (pH = 7.4): 1.1326582
• Log P: 1.1333755
• 摩尔折射率: 96.7128 cm^3
• 极化性: 38.09604 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: 1.21
• LOG S: -2.9
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5