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

• ChemBase编号: 491873
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(O)C)CCc2cc1)NCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1)C(O)C
• InChI: InChI=1S/C17H20N2O4S2/c1-12(20)17(21)19-7-6-13-4-5-16(9-14(13)11-19)25(22,23)18-10-15-3-2-8-24-15/h2-5,8-9,12,18,20H,6-7,10-11H2,1H3
• InChIKey: IUUIYOLAAJXLCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.098112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3999933
• LogD (pH = 7.4): 1.3992327
• Log P: 1.400003
• 摩尔折射率: 96.9347 cm^3
• 极化性: 37.897495 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4