2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 559748
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H27NO3S/c1-4-18(22)5-6-19(10-16(18)20)17(21)12-23-11-15-8-13(2)7-14(3)9-15/h7-9,16,20,22H,4-6,10-12H2,1-3H3/t16-,18-/m1/s1
• InChIKey: YNGYWLXOQHEOOB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[(3,5-dimethylbenzyl)thio]acetyl}-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3818865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1090403
• LogD (pH = 7.4): 2.1090398
• Log P: 2.1090403
• 摩尔折射率: 95.4673 cm^3
• 极化性: 37.055267 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5