N-methyl-2-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 498871
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)C(C)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C(C)C
• InChI: InChI=1S/C18H23N3O3S2/c1-13(2)18(22)21-8-6-14-4-5-16(10-15(14)11-21)26(23,24)20(3)12-17-19-7-9-25-17/h4-5,7,9-10,13H,6,8,11-12H2,1-3H3
• InChIKey: YLLWEKMBLRAMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-methyl-2-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-isobutyryl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9345772
• LogD (pH = 7.4): 1.9347605
• Log P: 1.9347628
• 摩尔折射率: 102.4822 cm^3
• 极化性: 40.062798 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 2.98
• LOG S: -4.61
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4