(3S,4S)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 862887
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C21H22N2O6/c1-27-15-4-2-13-3-5-16(9-14(13)8-15)28-12-20-22-17(11-29-20)21(26)23-7-6-18(24)19(25)10-23/h2-5,8-9,11,18-19,24-25H,6-7,10,12H2,1H3/t18-,19-/m0/s1
• InChIKey: UJCPMPZBEARKCM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.69851863
• LogD (pH = 7.4): 0.6985184
• Log P: 0.69851863
• 摩尔折射率: 103.4048 cm^3
• 极化性: 41.021923 Å^3
• 极化表面积: 105.26 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: 7
• 质子供体: 2
• Log P: -0.38
• LOG S: -3.09
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 5