(1R,5S)-1,5-dimethyl-3-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 119910
• Molecular Formular: C13H26N2O
• Molecular Mass: 226.35834
• Monoisotopic Mass: 226.20451346
• SMILES: [C@@]12(C([C@](CN(C1)CC(C)C)(CNC2)C)O)C
• Canonical SMILES: CC(CN1C[C@]2(C)CNC[C@](C1)(C2O)C)C
• InChI: InChI=1S/C13H26N2O/c1-10(2)5-15-8-12(3)6-14-7-13(4,9-15)11(12)16/h10-11,14,16H,5-9H2,1-4H3/t11?,12-,13+
• InChIKey: QZMMHOCDNJVLGY-YHWZYXNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-1,5-dimethyl-3-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: (1R,5S)-1,5-dimethyl-3-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
• Synonyms: (1R,5S)-3-isobutyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

Database IDs

• PubChem SID: 162108230
• PubChem CID: 31884504

CALCULATED PROPERTIES

• Acid pKa: 14.171017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5479884
• LogD (pH = 7.4): -2.1176507
• Log P: 0.9786159
• Molar Refractivity: 66.6954 cm^3
• Polarizability: 26.893944 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_NC-2130

2 Isomers