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

• ChemBase ID: 191511
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2cnccc2)C1)CCC)CCC
• Canonical SMILES: CCCC12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)CCC
• InChI: InChI=1S/C19H27N3O/c1-3-7-18-11-21-13-19(8-4-2,17(18)23)14-22(12-18)16(21)15-6-5-9-20-10-15/h5-6,9-10,16H,3-4,7-8,11-14H2,1-2H3/t16?,18-,19?
• InChIKey: CPNWVXZOUXXVJO-IBSIKBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247421
• PubChem CID: 709447

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8933783
• LogD (pH = 7.4): 3.4611526
• Log P: 3.4763436
• Molar Refractivity: 91.2577 cm^3
• Polarizability: 36.151123 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds