2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 440681
• 分子式: C18H25NO6
• 平均质量: 351.3942
• 单一同位素质量: 351.16818753
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cc(CC(=O)N2CC[C@]([C@H](C2)O)(C)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C18H25NO6/c1-11(20)13-9-15(25-4)14(24-3)7-12(13)8-17(22)19-6-5-18(2,23)16(21)10-19/h7,9,16,21,23H,5-6,8,10H2,1-4H3/t16-,18-/m0/s1
• InChIKey: STPJAPARMZUFIA-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: 1-(2-{2-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-4,5-dimethoxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.4653425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59794986
• LogD (pH = 7.4): -0.59795016
• Log P: -0.5979498
• 摩尔折射率: 91.77 cm^3
• 极化性: 35.61616 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.06
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5