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

• ChemBase编号: 774658
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)C3(CC3)C)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1(C)CC1)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)19(4)24(22,23)16-6-5-15-12-20(10-7-14(15)11-16)17(21)18(3)8-9-18/h5-6,11,13H,7-10,12H2,1-4H3
• InChIKey: AMEQFWNPOCATGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methylcyclopropanecarbonyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-isopropyl-N-methyl-2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-isopropyl-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): 2.3440015
• LogD (pH = 7.4): 2.3440018
• Log P: 2.3440018
• 摩尔折射率: 95.2004 cm^3
• 极化性: 37.452045 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.92
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3