N-tert-butyl-6-[(3-hydroxybutyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 620099
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NC(C)(C)C)CC2)cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)NC(C)(C)C)O
• InChI: InChI=1S/C18H29N3O4S/c1-13(22)7-9-19-26(24,25)16-6-5-15-12-21(10-8-14(15)11-16)17(23)20-18(2,3)4/h5-6,11,13,19,22H,7-10,12H2,1-4H3,(H,20,23)
• InChIKey: UHNCWEDIWNONQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-6-[(3-hydroxybutyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-tert-butyl-6-[(3-hydroxybutyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(tert-butyl)-6-{[(3-hydroxybutyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.129045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.74164605
• LogD (pH = 7.4): 0.7409379
• Log P: 0.7416552
• 摩尔折射率: 102.1916 cm^3
• 极化性: 39.965046 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5