1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 425880
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1n2c(cc1CN1CC3(Oc4c(C(=O)C3)cccc4)CC1)CNCC2
• Canonical SMILES: O=C1CC2(CCN(C2)Cc2nn3c(c2)CNCC3)Oc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c24-17-10-19(25-18-4-2-1-3-16(17)18)5-7-22(13-19)12-14-9-15-11-20-6-8-23(15)21-14/h1-4,9,20H,5-8,10-13H2
• InChIKey: PVFRDOCNEAMMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.28
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 0.73

JChem

• Molar Refractivity: 105.6899 cm^3
• Polarizability: 36.65685 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.631187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2114534
• LogD (pH = 7.4): 0.28151122
• Log P: 0.742809