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

• ChemBase ID: 193999
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1occc1)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccco1)C
• InChI: InChI=1S/C16H22N2O2/c1-3-6-16-10-17-8-15(2,14(16)19)9-18(11-16)13(17)12-5-4-7-20-12/h4-5,7,13H,3,6,8-11H2,1-2H3/t13?,15-,16+
• InChIKey: YTCICJHMNWFESD-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249909
• PubChem CID: 752751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4076126
• LogD (pH = 7.4): 2.8550332
• Log P: 2.8651254
• Molar Refractivity: 76.6035 cm^3
• Polarizability: 30.225122 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds