2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 743928
• 分子式: C18H24N4O5S
• 平均质量: 408.47196
• 单一同位素质量: 408.14674089
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@H]([C@H](O)C)N)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)N)O
• InChI: InChI=1S/C18H24N4O5S/c1-11-7-15(21-27-11)9-20-28(25,26)16-4-3-14-10-22(6-5-13(14)8-16)18(24)17(19)12(2)23/h3-4,7-8,12,17,20,23H,5-6,9-10,19H2,1-2H3/t12-,17+/m1/s1
• InChIKey: NCYVGCCDQDGCPC-PXAZEXFGSA-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)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-2-L-threonyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 138.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.62

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.112366
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9266975
• LogD (pH = 7.4): -1.2339271
• Log P: -0.60451657
• 摩尔折射率: 103.7343 cm^3
• 极化性: 40.39247 Å^3
• 极化表面积: 138.76 Å^2