1-butyl-5-methyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 200665
• Molecular Formular: C18H30N2O3
• Molecular Mass: 322.4424
• Monoisotopic Mass: 322.22564283
• SMILES: C12(C(=O)C(CN(C2)C(=O)CC)(CN(C1)C(=O)CC)CCCC)C
• Canonical SMILES: CCCCC12CN(CC(C2=O)(CN(C1)C(=O)CC)C)C(=O)CC
• InChI: InChI=1S/C18H30N2O3/c1-5-8-9-18-12-19(14(21)6-2)10-17(4,16(18)23)11-20(13-18)15(22)7-3/h5-13H2,1-4H3
• InChIKey: PYELWSIDJUPGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-methyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 1-butyl-5-methyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164256575
• PubChem CID: 1758540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2254655
• LogD (pH = 7.4): 2.2254815
• Log P: 2.2254815
• Molar Refractivity: 89.2286 cm^3
• Polarizability: 34.9272 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds