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

• ChemBase ID: 195804
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1ccc(cc1)CC)C2)CC)CC
• Canonical SMILES: CCc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)CC)CC
• InChI: InChI=1S/C20H28N2O/c1-4-15-7-9-16(10-8-15)17-21-11-19(5-2)12-22(17)14-20(6-3,13-21)18(19)23/h7-10,17H,4-6,11-14H2,1-3H3/t17?,19-,20+
• InChIKey: FFNRSVFIFPGHQX-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251714
• PubChem CID: 907230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7016098
• LogD (pH = 7.4): 4.7088714
• Log P: 4.762869
• Molar Refractivity: 93.8548 cm^3
• Polarizability: 36.988773 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds