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

• ChemBase ID: 188748
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: [C@]12(C(=O)[C@]3(CN(C(N(C2)C3)c2c([N+](=O)[O-])cccc2)C1)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1[N+](=O)[O-])CC
• InChI: InChI=1S/C18H23N3O3/c1-3-17-9-19-11-18(4-2,16(17)22)12-20(10-17)15(19)13-7-5-6-8-14(13)21(23)24/h5-8,15H,3-4,9-12H2,1-2H3/t15?,17-,18+
• InChIKey: OMAOQWWJLFXQEG-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244658
• PubChem CID: 1620874

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.497203
• LogD (pH = 7.4): 3.7406805
• Log P: 3.744863
• Molar Refractivity: 91.5373 cm^3
• Polarizability: 35.224052 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds