9-hydroxy-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 714654
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(nc(cc1=O)CN1CCC3(c4c(CC3O)cccc4)CC1)c(ccc2)O
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)C(O)Cc2c3cccc2)nc2n1cccc2O
• InChI: InChI=1S/C22H23N3O3/c26-18-6-3-9-25-20(28)13-16(23-21(18)25)14-24-10-7-22(8-11-24)17-5-2-1-4-15(17)12-19(22)27/h1-6,9,13,19,26-27H,7-8,10-12,14H2
• InChIKey: ZJLIOPHVOLRDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 9-hydroxy-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 9-hydroxy-2-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.659101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72323155
• LogD (pH = 7.4): 1.001489
• Log P: 1.4265885
• Molar Refractivity: 110.0013 cm^3
• Polarizability: 40.697697 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.56
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2