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

• ChemBase ID: 187482
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)c2c([N+](=O)[O-])cccc2)C1)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H19N3O3/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19(21)22/h3-6,13H,7-10H2,1-2H3/t13?,15-,16+
• InChIKey: AOAQXZDUTGIUII-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243392
• PubChem CID: 829298

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7409003
• LogD (pH = 7.4): 2.8540742
• Log P: 2.8557258
• Molar Refractivity: 82.3353 cm^3
• Polarizability: 31.549292 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds