(5R,6S,7S)-5-methyl-7-(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 218802
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: [C@]12([C@H]([C@@]3(CN(C2)CN(C1)C3)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3CN(C1)C[C@]([C@@H]2O)(C3)C)C
• InChI: InChI=1S/C12H22N2O/c1-9(2)12-6-13-4-11(3,10(12)15)5-14(7-12)8-13/h9-10,15H,4-8H2,1-3H3/t10-,11-,12+/m0/s1
• InChIKey: VSWYNIPRRJYAOE-SDDRHHMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6S,7S)-5-methyl-7-(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1R,5R,6S,7S)-5-isopropyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164274712
• PubChem CID: 16408749

CALCULATED PROPERTIES

• Acid pKa: 14.153755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30457014
• LogD (pH = 7.4): 0.7294934
• Log P: 0.7875244
• Molar Refractivity: 60.236 cm^3
• Polarizability: 24.31797 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds