(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 218291
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3C1CCOC(C1)(C)C)CCC
• InChI: InChI=1S/C21H36N2O2/c1-5-8-20-12-22-14-21(9-6-2,18(20)24)15-23(13-20)17(22)16-7-10-25-19(3,4)11-16/h16-17H,5-15H2,1-4H3/t16?,17?,20-,21+
• InChIKey: JOTLSSQKPDYBOD-BOPNQXPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-2-(2,2-dimethyloxan-4-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164274201
• PubChem CID: 16408264

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7246975
• LogD (pH = 7.4): 3.4760673
• Log P: 3.9741309
• Molar Refractivity: 101.2077 cm^3
• Polarizability: 40.311337 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds