1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 313667
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(nc(on1)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H23N3O5/c1-18(24)9-10-21(11-14(18)22)16(23)8-7-15-19-17(20-26-15)12-5-3-4-6-13(12)25-2/h3-6,14,22,24H,7-11H2,1-2H3/t14-,18+/m0/s1
• InChIKey: JOTAORDYNORJBX-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (3S*,4R*)-1-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42739347
• LogD (pH = 7.4): 0.4273932
• Log P: 0.4273936
• 摩尔折射率: 104.9576 cm^3
• 极化性: 36.590473 Å^3
• 极化表面积: 108.92 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: 1.14
• LOG S: -2.81
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5