2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 484865
• 分子式: C16H21N5O4S2
• 平均质量: 411.49904
• 单一同位素质量: 411.10349618
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)[C@H]([C@H](O)C)N)CCc2cc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)N)O
• InChI: InChI=1S/C16H21N5O4S2/c1-9(22)14(17)15(23)21-6-5-11-3-4-13(7-12(11)8-21)27(24,25)20-16-19-18-10(2)26-16/h3-4,7,9,14,22H,5-6,8,17H2,1-2H3,(H,19,20)/t9-,14+/m1/s1
• InChIKey: ORPMRUDWFWOIER-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-L-threonyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.553622
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5654233
• LogD (pH = 7.4): -1.5808407
• Log P: -1.6370273
• 摩尔折射率: 102.075 cm^3
• 极化性: 39.526794 Å^3
• 极化表面积: 138.51 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: 7
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.57
• 极化表面积: 138.51 Å^2
• 可自由旋转的化学键: 4