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

• ChemBase ID: 191455
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2cnccc2)C1)C(C)C)C(C)C
• Canonical SMILES: CC(C12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)C(C)C)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)18-9-21-11-19(14(3)4,17(18)23)12-22(10-18)16(21)15-6-5-7-20-8-15/h5-8,13-14,16H,9-12H2,1-4H3/t16?,18-,19?
• InChIKey: UKJDFLKTWNUVIG-IBSIKBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247365
• PubChem CID: 709454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3212073
• LogD (pH = 7.4): 3.1300359
• Log P: 3.1612446
• Molar Refractivity: 91.1529 cm^3
• Polarizability: 36.151123 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds