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

• ChemBase ID: 194167
• 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)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)C
• InChI: InChI=1S/C17H23N3O/c1-3-6-17-11-19-9-16(2,15(17)21)10-20(12-17)14(19)13-5-4-7-18-8-13/h4-5,7-8,14H,3,6,9-12H2,1-2H3/t14?,16-,17+
• InChIKey: UCBDSOOQMHMFBV-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250077
• PubChem CID: 752754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1517727
• LogD (pH = 7.4): 2.577874
• Log P: 2.5872064
• Molar Refractivity: 82.0557 cm^3
• Polarizability: 32.463654 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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