(5s,7s)-2-butyl-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 186014
• Molecular Formular: C14H26N2O
• Molecular Mass: 238.36904
• Monoisotopic Mass: 238.20451346
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)CCCC)C2)C)O)C
• Canonical SMILES: CCCCC1N2C[C@@]3(CN1C[C@](C2)(C3O)C)C
• InChI: InChI=1S/C14H26N2O/c1-4-5-6-11-15-7-13(2)8-16(11)10-14(3,9-15)12(13)17/h11-12,17H,4-10H2,1-3H3/t11?,12?,13-,14+
• InChIKey: BEPWCSRYUJRRQZ-LLZFXZEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-butyl-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,7S)-2-butyl-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164241924
• PubChem CID: 3768184

CALCULATED PROPERTIES

• Acid pKa: 14.169739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33611295
• LogD (pH = 7.4): 1.677093
• Log P: 1.8114799
• Molar Refractivity: 69.5995 cm^3
• Polarizability: 28.004848 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds