(1s,5s)-3,7-bis(3-methylbutanoyl)-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 190674
• Molecular Formular: C23H40N2O3
• Molecular Mass: 392.5753
• Monoisotopic Mass: 392.30389315
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)CC(C)C)(CN(C2)C(=O)CC(C)C)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CC(C)C)C(C)C)C(=O)CC(C)C)C
• InChI: InChI=1S/C23H40N2O3/c1-15(2)9-19(26)24-11-22(17(5)6)13-25(20(27)10-16(3)4)14-23(12-24,18(7)8)21(22)28/h15-18H,9-14H2,1-8H3/t22-,23+
• InChIKey: UHWIZBQCCXNFKQ-ZRZAMGCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-bis(3-methylbutanoyl)-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-1,5-diisopropyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164246584
• PubChem CID: 1159004

CALCULATED PROPERTIES

• Polarizability: 44.122433 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8180895
• LogD (pH = 7.4): 3.8181262
• Log P: 3.8181267
• Molar Refractivity: 112.024 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds