(5s,7s)-2-ethyl-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 184182
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)(CC)C)C2)C)C
• Canonical SMILES: CCC1(C)N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C
• InChI: InChI=1S/C13H22N2O/c1-5-13(4)14-6-11(2)7-15(13)9-12(3,8-14)10(11)16/h5-9H2,1-4H3/t11-,12+,13?
• InChIKey: UDPFYVAGUZAHOS-FUNVUKJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240092
• PubChem CID: 713565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34722644
• LogD (pH = 7.4): 1.8642209
• Log P: 2.0899599
• Molar Refractivity: 64.8028 cm^3
• Polarizability: 25.613197 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds