3,7-dimethyl-1,2,5,6,7,8-hexahydro-2,7-naphthyridin-1-one

• ChemBase ID: 192351
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c12c(=O)[nH]c(cc1CCN(C2)C)C
• Canonical SMILES: CN1CCc2c(C1)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C10H14N2O/c1-7-5-8-3-4-12(2)6-9(8)10(13)11-7/h5H,3-4,6H2,1-2H3,(H,11,13)
• InChIKey: KTQAQKAGNIORCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-1,2,5,6,7,8-hexahydro-2,7-naphthyridin-1-one
• IUPAC Traditional name: 3,7-dimethyl-2,5,6,8-tetrahydro-2,7-naphthyridin-1-one

Database IDs

• PubChem SID: 164248261
• PubChem CID: 1776465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4598265
• LogD (pH = 7.4): -1.946391
• Log P: -0.18771113
• Molar Refractivity: 54.2734 cm^3
• Polarizability: 19.941797 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.664059

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds