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

• ChemBase ID: 751227
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: n12c(cc(n1)CN1CCC3(OC(=O)NC3)CC1)CN(Cc1sccc1)CC2
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1nn2c(c1)CN(CC2)Cc1cccs1
• InChI: InChI=1S/C19H25N5O2S/c25-18-20-14-19(26-18)3-5-22(6-4-19)11-15-10-16-12-23(7-8-24(16)21-15)13-17-2-1-9-27-17/h1-2,9-10H,3-8,11-14H2,(H,20,25)
• InChIKey: IIRLJYZTWUGTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[5-(2-thienylmethyl)-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: 12.641567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.097069
• LogD (pH = 7.4): 0.96366155
• Log P: 1.1527612
• Molar Refractivity: 115.3054 cm^3
• Polarizability: 40.192863 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -1.63
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4