3-hydroxy-S-(2-pentanoyl-1,2,3,4-tetrahydroisoquinolin-6-yl)butane-1-sulfonamido

• ChemBase编号: 543301
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCCC)CC2)cc1)NCCC(O)C
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C18H28N2O4S/c1-3-4-5-18(22)20-11-9-15-12-17(7-6-16(15)13-20)25(23,24)19-10-8-14(2)21/h6-7,12,14,19,21H,3-5,8-11,13H2,1-2H3
• InChIKey: LCEOIRMQAVYLPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.129086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.387229
• LogD (pH = 7.4): 1.386521
• Log P: 1.3872381
• 摩尔折射率: 98.6415 cm^3
• 极化性: 38.81548 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7