(1s,5s)-3,7-bis(3-methylbutanoyl)-1,5-dipropyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 190784
• Molecular Formular: C23H40N2O3
• Molecular Mass: 392.5753
• Monoisotopic Mass: 392.30389315
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)CC(C)C)C1)(CN(C(=O)CC(C)C)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CC(C)C)CCC)C(=O)CC(C)C
• InChI: InChI=1S/C23H40N2O3/c1-7-9-22-13-24(19(26)11-17(3)4)15-23(10-8-2,21(22)28)16-25(14-22)20(27)12-18(5)6/h17-18H,7-16H2,1-6H3/t22-,23+
• InChIKey: LZCWQRKIJBZZAY-ZRZAMGCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246694
• PubChem CID: 1159006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1331887
• LogD (pH = 7.4): 4.1332254
• Log P: 4.133226
• Molar Refractivity: 112.1288 cm^3
• Polarizability: 44.122433 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds