9-(cyclopropylmethyl)-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol

• ChemBase ID: 281631
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: N1(C2CC(CC1CCC2)(c1ccccc1)O)CC1CC1
• Canonical SMILES: OC1(CC2CCCC(C1)N2CC1CC1)c1ccccc1
• InChI: InChI=1S/C18H25NO/c20-18(15-5-2-1-3-6-15)11-16-7-4-8-17(12-18)19(16)13-14-9-10-14/h1-3,5-6,14,16-17,20H,4,7-13H2
• InChIKey: ULZDVVZWWQVWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol
• IUPAC Traditional name: 9-(cyclopropylmethyl)-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol
• Synonyms: 9-(cyclopropylmethyl)-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol

Database IDs

• MDL Number: MFCD13196442
• PubChem SID: 180667162
• PubChem CID: 45792741

CALCULATED PROPERTIES

• Acid pKa: 13.9807005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.52795833
• LogD (pH = 7.4): 0.55437696
• Log P: 2.9069483
• Molar Refractivity: 81.639 cm^3
• Polarizability: 32.405834 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.828

Product Information

• Purity: 95%