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

• ChemBase ID: 217997
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C19H32N2O2/c1-5-18-10-20-12-19(6-2,16(18)22)13-21(11-18)15(20)14-7-8-23-17(3,4)9-14/h14-15H,5-13H2,1-4H3/t14?,15?,18-,19+
• InChIKey: JFOUVNIBWUJRPX-GNSZPUGASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273907
• PubChem CID: 16407983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9204536
• LogD (pH = 7.4): 2.640453
• Log P: 3.0849936
• Molar Refractivity: 92.0057 cm^3
• Polarizability: 36.625927 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds