(1s,5s)-3,7-bis(4-methoxybenzoyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 194241
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: [C@@]12(C(=O)[C@@](CN(C(=O)c3ccc(cc3)OC)C2)(CN(C(=O)c2ccc(cc2)OC)C1)CCC)C
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccc(cc1)OC)C)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C27H32N2O5/c1-5-14-27-17-28(23(30)19-6-10-21(33-3)11-7-19)15-26(2,25(27)32)16-29(18-27)24(31)20-8-12-22(34-4)13-9-20/h6-13H,5,14-18H2,1-4H3/t26-,27+
• InChIKey: AJORMCDAWCBWEW-MKPDMIMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250151
• PubChem CID: 1305492

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7728286
• LogD (pH = 7.4): 3.7728474
• Log P: 3.7728477
• Molar Refractivity: 129.6412 cm^3
• Polarizability: 49.506645 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds