N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(methylsulfamoyl)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 348064
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1ccc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-12(2)9-16-10-15(20-13(3)21)11-18(24-16)14-5-7-17(8-6-14)25(22,23)19-4/h5-8,12,15-16,18-19H,9-11H2,1-4H3,(H,20,21)/t15-,16+,18+/m1/s1
• InChIKey: JDXTYEZRBQLWAI-RYRKJORJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(methylsulfamoyl)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(methylsulfamoyl)phenyl]oxan-4-yl]acetamide
• 别名: N-((2S*,4R*,6S*)-2-isobutyl-6-{4-[(methylamino)sulfonyl]phenyl}tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.168307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4391977
• LogD (pH = 7.4): 1.4385507
• Log P: 1.439206
• 摩尔折射率: 97.2679 cm^3
• 极化性: 38.88707 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.63
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5