(1S,8S)-1-propyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ol

• ChemBase ID: 185392
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: [C@]12(C([C@@H]3CN(C2)CCN(C1)C3)O)CCC
• Canonical SMILES: CCC[C@]12CN3CCN(C1)C[C@H](C2O)C3
• InChI: InChI=1S/C12H22N2O/c1-2-3-12-8-13-4-5-14(9-12)7-10(6-13)11(12)15/h10-11,15H,2-9H2,1H3/t10-,11?,12+
• InChIKey: FKCXQRUJPWAPHD-BRPYZKKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S)-1-propyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-ol
• IUPAC Traditional name: (1S,3R,8S)-1-propyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-ol

Database IDs

• PubChem SID: 164241302
• PubChem CID: 610791

CALCULATED PROPERTIES

• Acid pKa: 14.329777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.947608
• LogD (pH = 7.4): -1.3883544
• Log P: 0.44779313
• Molar Refractivity: 60.9292 cm^3
• Polarizability: 24.31797 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds