2-methyl-3-phenyl-7-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol

• ChemBase编号: 186890
• 分子式: C24H35NO
• 平均质量: 353.5408
• 单一同位素质量: 353.27186475
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#CCC(c1ccccc1)(C(C)C)O
• Canonical SMILES: CC(C(c1ccccc1)(CC#CCN1C[C@@]2(C[C@H]1CC(C2)(C)C)C)O)C
• InChI: InChI=1S/C24H35NO/c1-19(2)24(26,20-11-7-6-8-12-20)13-9-10-14-25-18-23(5)16-21(25)15-22(3,4)17-23/h6-8,11-12,19,21,26H,13-18H2,1-5H3/t21-,23-,24?/m1/s1
• InChIKey: MNBYKMIRWHPDPD-UMBAGBCYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-phenyl-7-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol
• IUPAC传统名: 2-methyl-3-phenyl-7-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol

登记号

• PubChem SID: 164242800
• PubChem CID: 16396685

理论计算性质

• Acid pKa: 13.560739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.149009
• LogD (pH = 7.4): 3.6556754
• Log P: 5.4260936
• 摩尔折射率: 110.0904 cm^3
• 极化性: 43.1158 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds