(1s,5s)-1,5-dimethyl-3,7-bis(2-methylpropanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 186386
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)C(C)C)C2)(CN(C(=O)C(C)C)C1)C)C
• Canonical SMILES: CC(C(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)C(C)C)C
• InChI: InChI=1S/C17H28N2O3/c1-11(2)13(20)18-7-16(5)9-19(14(21)12(3)4)10-17(6,8-18)15(16)22/h11-12H,7-10H2,1-6H3/t16-,17+
• InChIKey: ZHMFWGSITNFRNK-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-1,5-dimethyl-3,7-bis(2-methylpropanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-1,5-dimethyl-3,7-bis(2-methylpropanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164242296
• PubChem CID: 932990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9777206
• LogD (pH = 7.4): 1.9777478
• Log P: 1.9777482
• Molar Refractivity: 84.5746 cm^3
• Polarizability: 33.09044 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds