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

• ChemBase编号: 509532
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)C(C(C)C)O)CC2)cc1
• Canonical SMILES: OC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(C(C)C)C)C(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-12(2)17(21)18(22)20-9-8-14-10-16(7-6-15(14)11-20)25(23,24)19(5)13(3)4/h6-7,10,12-13,17,21H,8-9,11H2,1-5H3
• InChIKey: DYRFJSDOSKMRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-3-methylbutanoyl)-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-hydroxy-3-methylbutanoyl)-N-isopropyl-N-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2-hydroxy-3-methylbutanoyl)-N-isopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 12.9456415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6472027
• LogD (pH = 7.4): 1.6472015
• Log P: 1.6472027
• 摩尔折射率: 98.4919 cm^3
• 极化性: 38.815292 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4