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

• ChemBase ID: 187504
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1occc1)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccco1)CC
• InChI: InChI=1S/C16H22N2O2/c1-3-15-8-17-10-16(4-2,14(15)19)11-18(9-15)13(17)12-6-5-7-20-12/h5-7,13H,3-4,8-11H2,1-2H3/t13?,15-,16+
• InChIKey: VTNHHZRWRQAKOG-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243414
• PubChem CID: 847288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2932317
• LogD (pH = 7.4): 2.8504422
• 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

• Classification: Derivatives & analogs of Natural Compounds