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

• ChemBase ID: 188206
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1occc1)C2)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccco1)C(C)C)C
• InChI: InChI=1S/C18H26N2O2/c1-12(2)17-8-19-10-18(13(3)4,16(17)21)11-20(9-17)15(19)14-6-5-7-22-14/h5-7,12-13,15H,8-11H2,1-4H3/t15?,17-,18+
• InChIKey: MTTKTWXJJTWGAO-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244116
• PubChem CID: 808574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.565967
• LogD (pH = 7.4): 3.4051738
• Log P: 3.4391637
• Molar Refractivity: 85.7007 cm^3
• Polarizability: 33.907406 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