5-(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 222224
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: [C@]12(C(=O)C3CN(C2)CN(C1)C3)C(C)C
• Canonical SMILES: CC([C@]12CN3CN(C1)CC(C2=O)C3)C
• InChI: InChI=1S/C11H18N2O/c1-8(2)11-5-12-3-9(10(11)14)4-13(6-11)7-12/h8-9H,3-7H2,1-2H3/t9?,11-
• InChIKey: LPOFWVIIXMGCNS-GYUFSLGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278134
• PubChem CID: 39377818

CALCULATED PROPERTIES

• Acid pKa: 16.494663
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2728777
• LogD (pH = 7.4): 1.1166393
• Log P: 1.1510648
• Molar Refractivity: 55.1185 cm^3
• Polarizability: 21.928272 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds