(1s,5s)-1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 191162
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)c3ccc(cc3)C)C1)(CN(C(=O)c1ccc(cc1)C)C2)CC)CC
• Canonical SMILES: CC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccc(cc1)C)CC)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H32N2O3/c1-5-26-15-28(23(30)21-11-7-19(3)8-12-21)17-27(6-2,25(26)32)18-29(16-26)24(31)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3/t26-,27+
• InChIKey: WEMAFFHMBBZYCG-MKPDMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164247072
• PubChem CID: 1327257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.115016
• LogD (pH = 7.4): 5.1150327
• Log P: 5.1150327
• Molar Refractivity: 126.7972 cm^3
• Polarizability: 47.98634 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds