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

• ChemBase ID: 188903
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1c([N+](=O)[O-])cccc1)C2)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)19-9-21-11-20(14(3)4,18(19)24)12-22(10-19)17(21)15-7-5-6-8-16(15)23(25)26/h5-8,13-14,17H,9-12H2,1-4H3/t17?,19-,20+
• InChIKey: ZQPVSOKKSLPTAM-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244813
• PubChem CID: 1571021

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.841938
• LogD (pH = 7.4): 4.3081093
• Log P: 4.318901
• Molar Refractivity: 100.6345 cm^3
• Polarizability: 38.902035 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