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

• ChemBase编号: 859367
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@H](O)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)[C@H](O)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-7-15(19-25-11)9-18-26(23,24)16-4-3-14-10-20(17(22)12(2)21)6-5-13(14)8-16/h3-4,7-8,12,18,21H,5-6,9-10H2,1-2H3/t12-/m1/s1
• InChIKey: XGXHUVRTJSNAKM-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-2-hydroxypropanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[(2R)-2-hydroxypropanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(2R)-2-hydroxypropanoyl]-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.109427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13268948
• LogD (pH = 7.4): 0.13194972
• Log P: 0.13270019
• 摩尔折射率: 96.1143 cm^3
• 极化性: 37.03549 Å^3
• 极化表面积: 112.74 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.34
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4