3-hydroxy-S-[2-(4-methyl-1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase编号: 546633
• 分子式: C18H23N3O4S2
• 平均质量: 409.52292
• 单一同位素质量: 409.11299823
• SMILES: c1(C(=O)N2Cc3cc(S(=O)(=O)NCCC(O)C)ccc3CC2)c(ncs1)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1scnc1C)O
• InChI: InChI=1S/C18H23N3O4S2/c1-12(22)5-7-20-27(24,25)16-4-3-14-6-8-21(10-15(14)9-16)18(23)17-13(2)19-11-26-17/h3-4,9,11-12,20,22H,5-8,10H2,1-2H3
• InChIKey: ZWCJHRAEZXGBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(4-methyl-1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(4-methyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.11509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5743185
• LogD (pH = 7.4): 0.57360095
• Log P: 0.57434183
• 摩尔折射率: 105.0671 cm^3
• 极化性: 40.451504 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.24
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5