3-hydroxy-S-{2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase编号: 598876
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C/C=C/C)CCc2cc1)NCCC(O)C
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C18H26N2O4S/c1-3-4-5-18(22)20-11-9-15-6-7-17(12-16(15)13-20)25(23,24)19-10-8-14(2)21/h3-4,6-7,12,14,19,21H,5,8-11,13H2,1-2H3/b4-3+
• InChIKey: FJOOOPFLZYDTKH-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.115105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0253072
• LogD (pH = 7.4): 1.0245758
• Log P: 1.0253165
• 摩尔折射率: 99.7581 cm^3
• 极化性: 38.570137 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: 1.67
• LOG S: -3.3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6