S-(2-cyclopentanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido

• ChemBase编号: 852573
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CCCC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C19H28N2O4S/c1-14(22)8-10-20-26(24,25)18-7-6-15-9-11-21(13-17(15)12-18)19(23)16-4-2-3-5-16/h6-7,12,14,16,20,22H,2-5,8-11,13H2,1H3
• InChIKey: DGVFVEWGDHPYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(2-cyclopentanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• IUPAC传统名: S-(2-cyclopentanecarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• 别名: 2-(cyclopentylcarbonyl)-N-(3-hydroxybutyl)-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): 1.466489
• LogD (pH = 7.4): 1.4657578
• Log P: 1.4664986
• 摩尔折射率: 101.4138 cm^3
• 极化性: 39.931026 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: 1.8
• LOG S: -3.51
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5