3-(pentan-2-yl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 608428
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C19H25N5O3/c1-3-5-14(2)23-13-19(27-18(23)26)6-10-22(11-7-19)17(25)15-12-21-24-9-4-8-20-16(15)24/h4,8-9,12,14H,3,5-7,10-11,13H2,1-2H3
• InChIKey: PTHVZEDWRHFJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.316671
• LogD (pH = 7.4): 1.3166745
• Log P: 1.3166745
• Molar Refractivity: 110.2043 cm^3
• Polarizability: 37.830753 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.05
• LOG S: -3.17
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4