(5s,7s)-5-butyl-2-(furan-2-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 200290
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1occc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccco1)C
• InChI: InChI=1S/C17H24N2O2/c1-3-4-7-17-11-18-9-16(2,15(17)20)10-19(12-17)14(18)13-6-5-8-21-13/h5-6,8,14H,3-4,7,9-12H2,1-2H3/t14?,16-,17+
• InChIKey: MADIMLOESQWLTA-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-butyl-2-(furan-2-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1R,5R,7S)-5-butyl-2-(furan-2-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164256200
• PubChem CID: 1757488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9035215
• LogD (pH = 7.4): 3.3013132
• Log P: 3.309694
• Molar Refractivity: 81.2045 cm^3
• Polarizability: 32.06596 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds