(2R,6S)-2,6-dimethyl-N-[3-(methylsulfamoyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 412824
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C[C@@H](O[C@@H](C2)C)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-8-17(9-11(2)21-10)14(18)16-12-5-4-6-13(7-12)22(19,20)15-3/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,18)/t10-,11+
• InChIKey: VQLYIIPLHJOPMS-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-N-[3-(methylsulfamoyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: (2R,6S)-2,6-dimethyl-N-[3-(methylsulfamoyl)phenyl]morpholine-4-carboxamide
• 别名: (2R*,6S*)-2,6-dimethyl-N-{3-[(methylamino)sulfonyl]phenyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76910794
• LogD (pH = 7.4): 0.7682231
• Log P: 0.7691192
• 摩尔折射率: 84.3578 cm^3
• 极化性: 32.70118 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.78
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2