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

• ChemBase ID: 222404
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)17-10-19-8-16(3,15(17)21)9-20(11-17)14(19)13-5-4-6-18-7-13/h4-7,12,14H,8-11H2,1-3H3/t14?,16-,17+
• InChIKey: NOMJCBYNQCASIM-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278314
• PubChem CID: 39378060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8816566
• LogD (pH = 7.4): 2.4160302
• Log P: 2.4296567
• Molar Refractivity: 82.0033 cm^3
• Polarizability: 32.463654 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds