(1s,5s)-1-methyl-3,7-dipropanoyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 194159
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: [C@@]12(C(=O)[C@@](CN(C2)C(=O)CC)(CN(C1)C(=O)CC)CCC)C
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CC)C)C(=O)CC
• InChI: InChI=1S/C17H28N2O3/c1-5-8-17-11-18(13(20)6-2)9-16(4,15(17)22)10-19(12-17)14(21)7-3/h5-12H2,1-4H3/t16-,17+
• InChIKey: FXPGTHBKACLEQI-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-1-methyl-3,7-dipropanoyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-1-methyl-3,7-dipropanoyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164250069
• PubChem CID: 714632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7808969
• LogD (pH = 7.4): 1.7809128
• Log P: 1.780913
• Molar Refractivity: 84.6276 cm^3
• Polarizability: 33.09044 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds