(1S,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-yn-1-yl)-6-azabicyclo[3.2.1]octane; oxalic acid

• ChemBase ID: 186250
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: N1([C@@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#Cc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: CC1(C)C[C@H]2C[C@@](C1)(C)CN2CC#Cc1ccccc1.OC(=O)C(=O)O
• InChI: InChI=1S/C19H25N.C2H2O4/c1-18(2)12-17-13-19(3,14-18)15-20(17)11-7-10-16-8-5-4-6-9-16;3-1(4)2(5)6/h4-6,8-9,17H,11-15H2,1-3H3;(H,3,4)(H,5,6)/t17?,19-;/m1./s1
• InChIKey: XZPKXBIEDVVECL-PZBUXUTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-yn-1-yl)-6-azabicyclo[3.2.1]octane; oxalic acid
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-yn-1-yl)-6-azabicyclo[3.2.1]octane; oxalic acid

Database IDs

• PubChem SID: 164242160
• PubChem CID: 52993456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3924795
• LogD (pH = 7.4): 2.9799469
• Log P: 4.5996957
• Molar Refractivity: 82.8076 cm^3
• Polarizability: 33.30621 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds