methyl (2R,4S)-1-(dimethylsulfamoyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 548877
• 分子式: C9H18N2O5S
• 平均质量: 266.31462
• 单一同位素质量: 266.09364269
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)N(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H18N2O5S/c1-10(2)17(14,15)11-5-4-7(12)6-8(11)9(13)16-3/h7-8,12H,4-6H2,1-3H3/t7-,8+/m0/s1
• InChIKey: QRRDKMOAWZFLLP-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(dimethylsulfamoyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(dimethylsulfamoyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(dimethylamino)sulfonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.1428795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9427077
• LogD (pH = 7.4): -1.9427065
• Log P: -1.9427065
• 摩尔折射率: 60.7517 cm^3
• 极化性: 24.973257 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.44
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2