(1S,5R,7S)-2-ethyl-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 119041
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: [C@]12(C(=O)[C@@]3(CN([C@@H](N(C1)C3)CC)C2)C)C
• Canonical SMILES: CC[C@@H]1N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C
• InChI: InChI=1S/C12H20N2O/c1-4-9-13-5-11(2)6-14(9)8-12(3,7-13)10(11)15/h9H,4-8H2,1-3H3/t9-,11-,12+
• InChIKey: AOPSNAPMPFYZHX-WLLOZRIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107265
• PubChem CID: 1738129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39179417
• LogD (pH = 7.4): 1.7141327
• Log P: 1.8418972
• Molar Refractivity: 59.781 cm^3
• Polarizability: 23.770414 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