8-({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 601412
• Molecular Formular: C15H23N5O4S
• Molecular Mass: 369.43922
• Monoisotopic Mass: 369.14707524
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CCC3(OC(=O)NC3)CC2)CC1)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1nn2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O4S/c1-25(22,23)19-6-7-20-13(10-19)8-12(17-20)9-18-4-2-15(3-5-18)11-16-14(21)24-15/h8H,2-7,9-11H2,1H3,(H,16,21)
• InChIKey: CBZZTDLTVVMYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-({5-methanesulfonyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[5-(methylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.640154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.286318
• LogD (pH = 7.4): -1.9124857
• Log P: -1.76266
• Molar Refractivity: 101.6751 cm^3
• Polarizability: 35.91542 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.8
• LOG S: -1.51
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 2