7-{6-azaspiro[2.5]octane-1-carbonyl}-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 689340
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1C3(C1)CCNCC3)CC2
• Canonical SMILES: O=C(C1CC21CCNCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-15-6-11-25(20(27)16-12-21(16)7-9-22-10-8-21)13-17(15)23-18(24-19)14-4-2-1-3-5-14/h1-5,16,22H,6-13H2,(H,23,24,26)
• InChIKey: OUEZNWSRYUXGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{6-azaspiro[2.5]octane-1-carbonyl}-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-{6-azaspiro[2.5]octane-1-carbonyl}-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(6-azaspiro[2.5]oct-1-ylcarbonyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.966571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6173065
• LogD (pH = 7.4): -1.7301618
• Log P: -0.29054475
• Molar Refractivity: 103.6596 cm^3
• Polarizability: 39.454514 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.38
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2