2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-7-methyl-4H-chromen-4-one

• ChemBase编号: 326346
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H19NO5/c1-10-3-4-11-12(19)8-14(23-13(11)7-10)16(21)18-6-5-17(2,22)15(20)9-18/h3-4,7-8,15,20,22H,5-6,9H2,1-2H3/t15-,17-/m0/s1
• InChIKey: YMSZMXHCUPSZQP-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-7-methyl-4H-chromen-4-one
• IUPAC传统名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-7-methylchromen-4-one
• 别名: 2-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-7-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 13.400006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35927942
• LogD (pH = 7.4): 0.35927913
• Log P: 0.35927954
• 摩尔折射率: 84.7098 cm^3
• 极化性: 32.034885 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -1.63
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 1