(3S,4S)-1-[1-(4-methanesulfonylphenyl)cyclobutanecarbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 775765
• 分子式: C18H25NO5S
• 平均质量: 367.4598
• 单一同位素质量: 367.14534391
• SMILES: N1(C(=O)C2(c3ccc(S(=O)(=O)C)cc3)CCC2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)S(=O)(=O)C)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H25NO5S/c1-17(22)10-11-19(12-15(17)20)16(21)18(8-3-9-18)13-4-6-14(7-5-13)25(2,23)24/h4-7,15,20,22H,3,8-12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: PSKAYUVIVPOOHN-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(4-methanesulfonylphenyl)cyclobutanecarbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[1-(4-methanesulfonylphenyl)cyclobutanecarbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-({1-[4-(methylsulfonyl)phenyl]cyclobutyl}carbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07989694
• LogD (pH = 7.4): 0.07989671
• Log P: 0.07989709
• 摩尔折射率: 94.3187 cm^3
• 极化性: 37.600475 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.77
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 3