2-cyclobutanecarbonyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 578815
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)C3CCC3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C)C1CCC1
• InChI: InChI=1S/C22H26N2O3S/c1-16(17-6-3-2-4-7-17)23-28(26,27)21-11-10-20-15-24(13-12-19(20)14-21)22(25)18-8-5-9-18/h2-4,6-7,10-11,14,16,18,23H,5,8-9,12-13,15H2,1H3
• InChIKey: GKYLGAOMZKVMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-cyclobutanecarbonyl-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(cyclobutylcarbonyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3765357
• LogD (pH = 7.4): 3.3757877
• Log P: 3.3765452
• 摩尔折射率: 110.2677 cm^3
• 极化性: 43.349194 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.03
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4