8-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 707730
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-18-13-20(14-21-18)7-10-24(11-8-20)19-12-16(15-4-2-1-3-5-15)23-17-6-9-22-25(17)19/h1-6,9,12H,7-8,10-11,13-14H2,(H,21,26)
• InChIKey: WNGSNGRLFUJDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.212426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0996432
• LogD (pH = 7.4): 2.0996811
• Log P: 2.0996819
• Molar Refractivity: 109.8841 cm^3
• Polarizability: 38.95851 Å^3
• Polar Surface Area: 62.53 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: 1.06
• LOG S: -2.64
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2