3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 789003
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C23H21N3O3/c27-21(18-16-24-20-8-3-4-14-26(20)22(18)28)25-13-5-10-23(12-15-25)11-9-17-6-1-2-7-19(17)29-23/h1-4,6-9,11,14,16H,5,10,12-13,15H2
• InChIKey: FYVXDFYERRKFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2202039
• LogD (pH = 7.4): 2.2202044
• Log P: 2.2202044
• Molar Refractivity: 112.0106 cm^3
• Polarizability: 41.64942 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.1
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1