2-methyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-2-ol

• ChemBase编号: 186093
• 分子式: C16H27NO
• 平均质量: 249.39168
• 单一同位素质量: 249.20926449
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#CC(O)(C)C
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2CC#CC(O)(C)C
• InChI: InChI=1S/C16H27NO/c1-14(2)9-13-10-16(5,11-14)12-17(13)8-6-7-15(3,4)18/h13,18H,8-12H2,1-5H3/t13-,16-/m1/s1
• InChIKey: HSUBGAWSLFNFIW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-2-ol
• IUPAC传统名: 2-methyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-2-ol

登记号

• PubChem SID: 164242003
• PubChem CID: 929250

理论计算性质

• Acid pKa: 13.825102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34234816
• LogD (pH = 7.4): 1.227684
• Log P: 2.882272
• 摩尔折射率: 76.4758 cm^3
• 极化性: 29.80186 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds