3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 446876
• 分子式: C15H21NO5S
• 平均质量: 327.39594
• 单一同位素质量: 327.11404378
• SMILES: S(=O)(=O)(CCC(=O)N1C[C@@H]([C@](CC1)(O)C)O)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H21NO5S/c1-15(19)8-9-16(11-13(15)17)14(18)7-10-22(20,21)12-5-3-2-4-6-12/h2-6,13,17,19H,7-11H2,1H3/t13-,15-/m0/s1
• InChIKey: JIQVJDJVUJVBGC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-4-methyl-1-[3-(phenylsulfonyl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77050936
• LogD (pH = 7.4): -0.77050966
• Log P: -0.7705093
• 摩尔折射率: 81.8378 cm^3
• 极化性: 32.826218 Å^3
• 极化表面积: 94.91 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: -0.14
• LOG S: -1.47
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4