S-{2-[2-(dimethylamino)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-hydroxybutane-1-sulfonamido

• ChemBase编号: 596957
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CN(C)C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C)C
• InChI: InChI=1S/C17H27N3O4S/c1-13(21)6-8-18-25(23,24)16-5-4-14-7-9-20(11-15(14)10-16)17(22)12-19(2)3/h4-5,10,13,18,21H,6-9,11-12H2,1-3H3
• InChIKey: BPERZRLHPSKTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-{2-[2-(dimethylamino)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-hydroxybutane-1-sulfonamido
• IUPAC传统名: S-{2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-hydroxybutane-1-sulfonamido
• 别名: 2-(N,N-dimethylglycyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.116154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.300807
• LogD (pH = 7.4): -0.6648164
• Log P: -0.3109365
• 摩尔折射率: 98.2416 cm^3
• 极化性: 38.50971 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6