2-phenyl-7-{spiro[2.3]hexane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 635763
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1C3(C1)CCC3)CC2
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c24-18-14-7-10-23(19(25)15-11-20(15)8-4-9-20)12-16(14)21-17(22-18)13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12H2,(H,21,22,24)
• InChIKey: ZKVXNPZNBQRETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-7-{spiro[2.3]hexane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-phenyl-7-{spiro[2.3]hexane-1-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-phenyl-7-(spiro[2.3]hex-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7054913
• LogD (pH = 7.4): 1.6962148
• Log P: 1.705617
• Molar Refractivity: 95.2282 cm^3
• Polarizability: 36.086544 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.0
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2