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

• ChemBase编号: 501617
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)[C@@H](O)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)[C@@H](O)C
• InChI: InChI=1S/C17H21N3O4S2/c1-12(21)17(22)20-7-5-13-3-4-15(9-14(13)10-20)26(23,24)19(2)11-16-18-6-8-25-16/h3-4,6,8-9,12,21H,5,7,10-11H2,1-2H3/t12-/m0/s1
• InChIKey: RCLHXBUICITDQV-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.473532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44257137
• LogD (pH = 7.4): 0.44275418
• Log P: 0.44275686
• 摩尔折射率: 99.4769 cm^3
• 极化性: 38.891792 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.54
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4