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 ID: 186890
• Molecular Formular: C24H35NO
• Molecular Mass: 353.5408
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242800
• PubChem CID: 16396685

CALCULATED PROPERTIES

• Acid pKa: 13.560739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.149009
• LogD (pH = 7.4): 3.6556754
• Log P: 5.4260936
• Molar Refractivity: 110.0904 cm^3
• Polarizability: 43.1158 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds