N-benzyl-N-methyl-2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 777597
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(C(=O)C3(CC3)C)CC2)cc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N2O3S/c1-22(11-12-22)21(25)24-13-10-18-14-20(9-8-19(18)16-24)28(26,27)23(2)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: FRLGXUQYXMVQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-benzyl-N-methyl-2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-benzyl-N-methyl-2-[(1-methylcyclopropyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2950916
• LogD (pH = 7.4): 3.2950919
• Log P: 3.2950919
• 摩尔折射率: 110.6456 cm^3
• 极化性: 43.34945 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.54
• LOG S: -5.13
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4