(5s,7s)-2-[4-(dimethylamino)phenyl]-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 187053
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(N(C)C)cc1)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)N(C)C)C(C)C)C
• InChI: InChI=1S/C22H33N3O/c1-15(2)21-11-24-13-22(16(3)4,20(21)26)14-25(12-21)19(24)17-7-9-18(10-8-17)23(5)6/h7-10,15-16,19H,11-14H2,1-6H3/t19?,21-,22+
• InChIKey: PBGXKHIRCBWTEE-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242963
• PubChem CID: 1352442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0415835
• LogD (pH = 7.4): 4.363327
• Log P: 4.486961
• Molar Refractivity: 107.7384 cm^3
• Polarizability: 41.88517 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds