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

• ChemBase编号: 713397
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3(CC3)C)CC2)cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C22H26N2O4S/c1-22(10-11-22)21(25)24-13-9-17-15-20(8-7-18(17)16-24)29(26,27)23-12-14-28-19-5-3-2-4-6-19/h2-8,15,23H,9-14,16H2,1H3
• InChIKey: XGPRSZHALPSLRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.122086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.990983
• LogD (pH = 7.4): 2.9902635
• Log P: 2.9909923
• 摩尔折射率: 111.6885 cm^3
• 极化性: 44.04006 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.95
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6