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

• ChemBase编号: 555418
• 分子式: C11H22N2O4S
• 平均质量: 278.36838
• 单一同位素质量: 278.13002819
• SMILES: S(=O)(=O)(NCC(=O)N1CC([C@](CC1)(O)C)(C)C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CNS(=O)(=O)C
• InChI: InChI=1S/C11H22N2O4S/c1-10(2)8-13(6-5-11(10,3)15)9(14)7-12-18(4,16)17/h12,15H,5-8H2,1-4H3/t11-/m0/s1
• InChIKey: MJVYCGXKBAGIMR-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6228822
• LogD (pH = 7.4): -1.6239028
• Log P: -1.6228693
• 摩尔折射率: 67.7856 cm^3
• 极化性: 27.501574 Å^3
• 极化表面积: 86.71 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: -0.25
• LOG S: -2.33
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2