(1S,2S,4R)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 642264
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: [C@@]12(c3nc(no3)CC3CCN(CC3)C)C([C@@]([C@H](C1)O)(CC2)C)(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C19H31N3O2/c1-17(2)18(3)7-8-19(17,12-14(18)23)16-20-15(21-24-16)11-13-5-9-22(4)10-6-13/h13-14,23H,5-12H2,1-4H3/t14-,18+,19-/m0/s1
• InChIKey: AQONLEXZRSSZSY-KYNGSXCRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,2S,4R)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol
• 别名: (1S*,2S*,4R*)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 14.656954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22958313
• LogD (pH = 7.4): 1.4771371
• Log P: 2.945304
• 摩尔折射率: 94.9035 cm^3
• 极化性: 36.54954 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.59
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3