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

• ChemBase ID: 192822
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2ccc(cc2)C(C)C)C1)CC)CC
• Canonical SMILES: CCC12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)C(C)C)CC
• InChI: InChI=1S/C21H30N2O/c1-5-20-11-22-13-21(6-2,19(20)24)14-23(12-20)18(22)17-9-7-16(8-10-17)15(3)4/h7-10,15,18H,5-6,11-14H2,1-4H3/t18?,20-,21?
• InChIKey: RTPZYHQOLXMFMU-ZLYZPBNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5r)-5,7-diethyl-2-(4-isopropylphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164248732
• PubChem CID: 709926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.000334
• LogD (pH = 7.4): 4.997372
• Log P: 5.049888
• Molar Refractivity: 98.4034 cm^3
• Polarizability: 38.83345 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds