2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 843038
• 分子式: C17H20ClNO4
• 平均质量: 337.798
• 单一同位素质量: 337.10808581
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(c(c3)Cl)C)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C17H20ClNO4/c1-10-5-14-12(7-13(10)18)11(9-23-14)6-16(21)19-4-3-17(2,22)15(20)8-19/h5,7,9,15,20,22H,3-4,6,8H2,1-2H3/t15-,17-/m0/s1
• InChIKey: TVKJFXFAGZGVEF-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4363346
• LogD (pH = 7.4): 1.4363343
• Log P: 1.4363346
• 摩尔折射率: 87.1279 cm^3
• 极化性: 34.804867 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2