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

• ChemBase ID: 191569
• Molecular Formular: C18H26N2OS
• Molecular Mass: 318.47684
• Monoisotopic Mass: 318.17658446
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2sccc2)C1)C(C)C)C(C)C
• Canonical SMILES: CC(C12CN3C[C@@](C2=O)(CN(C1)C3c1cccs1)C(C)C)C
• InChI: InChI=1S/C18H26N2OS/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: FRJUSGDBPPXZFL-AVPYOZHDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247479
• PubChem CID: 709910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9900775
• LogD (pH = 7.4): 4.19845
• Log P: 4.2917986
• Molar Refractivity: 90.1997 cm^3
• Polarizability: 35.696667 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds