2-(pyridine-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 467127
• 分子式: C20H19N3O3S2
• 平均质量: 413.51316
• 单一同位素质量: 413.08678348
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ncccc3)CCc2cc1)NCc1sccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C20H19N3O3S2/c24-20(19-5-1-2-9-21-19)23-10-8-15-6-7-18(12-16(15)14-23)28(25,26)22-13-17-4-3-11-27-17/h1-7,9,11-12,22H,8,10,13-14H2
• InChIKey: LOCSCBCDINSPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridine-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(pyridine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(pyridin-2-ylcarbonyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.098282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.670814
• LogD (pH = 7.4): 2.670069
• Log P: 2.670839
• 摩尔折射率: 108.8802 cm^3
• 极化性: 42.0439 Å^3
• 极化表面积: 79.37 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: 1.65
• LOG S: -3.62
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4