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

• ChemBase编号: 516136
• 分子式: C17H22N4O5S
• 平均质量: 394.44538
• 单一同位素质量: 394.13109082
• SMILES: S(=O)(=O)(Nc1noc(c1)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)Nc1noc(c1)C)N)O
• InChI: InChI=1S/C17H22N4O5S/c1-10-7-15(19-26-10)20-27(24,25)14-4-3-12-5-6-21(9-13(12)8-14)17(23)16(18)11(2)22/h3-4,7-8,11,16,22H,5-6,9,18H2,1-2H3,(H,19,20)/t11-,16+/m1/s1
• InChIKey: JIBRIJBBWVXEII-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8223777
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4964738
• LogD (pH = 7.4): -1.0396444
• Log P: -1.0454054
• 摩尔折射率: 99.735 cm^3
• 极化性: 38.55843 Å^3
• 极化表面积: 138.76 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: 0.99
• LOG S: -2.92
• 极化表面积: 138.76 Å^2
• 可自由旋转的化学键: 4