2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 333893
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](O)C)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1)[C@@H](O)C
• InChI: InChI=1S/C20H24N2O5S/c1-15(23)20(24)22-11-9-16-7-8-19(13-17(16)14-22)28(25,26)21-10-12-27-18-5-3-2-4-6-18/h2-8,13,15,21,23H,9-12,14H2,1H3/t15-/m0/s1
• InChIKey: NQVLNBHZYUYJHF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4066886
• LogD (pH = 7.4): 1.405945
• Log P: 1.4066981
• 摩尔折射率: 105.9844 cm^3
• 极化性: 41.729954 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.76
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6