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

• ChemBase ID: 610666
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H24N4O3/c26-18-12-21(28-19-4-2-1-3-17(18)19)7-9-24(14-21)20(27)6-5-15-11-16-13-22-8-10-25(16)23-15/h1-4,11,22H,5-10,12-14H2
• InChIKey: OCLHAJFFSDUYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7957504
• LogD (pH = 7.4): -0.12193058
• Log P: 0.31658277
• Molar Refractivity: 114.7698 cm^3
• Polarizability: 40.039417 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.73
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3