(3S,4S)-4-methyl-1-[1-(4-methylbenzenesulfonyl)azetidin-3-yl]piperidine-3,4-diol

• ChemBase编号: 859033
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1CC(N2C[C@@H]([C@](CC2)(O)C)O)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(C1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H24N2O4S/c1-12-3-5-14(6-4-12)23(21,22)18-9-13(10-18)17-8-7-16(2,20)15(19)11-17/h3-6,13,15,19-20H,7-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: UIOFLWNUEWIRJM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[1-(4-methylbenzenesulfonyl)azetidin-3-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[1-(4-methylbenzenesulfonyl)azetidin-3-yl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{1-[(4-methylphenyl)sulfonyl]azetidin-3-yl}piperidine-3,4-diol

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.479689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30954638
• LogD (pH = 7.4): 0.3358918
• Log P: 0.35527834
• 摩尔折射率: 88.2304 cm^3
• 极化性: 35.28133 Å^3
• 极化表面积: 81.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.53
• 极化表面积: 81.08 Å^2