N-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 703035
• 分子式: C12H24N2O5S
• 平均质量: 308.39436
• 单一同位素质量: 308.14059288
• SMILES: S(=O)(=O)(NCC(=O)N1CC([C@](CC1)(O)COC)(C)C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C12H24N2O5S/c1-11(2)8-14(6-5-12(11,16)9-19-3)10(15)7-13-20(4,17)18/h13,16H,5-9H2,1-4H3/t12-/m1/s1
• InChIKey: QJGMLBSWFGGUPY-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.970114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0266657
• LogD (pH = 7.4): -2.0276866
• Log P: -2.0266526
• 摩尔折射率: 74.0805 cm^3
• 极化性: 30.070513 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.08
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4