1'-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 604568
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)9-14-10-16(22-21-14)19(25)23-8-7-20(12-23)11-17(24)15-5-3-4-6-18(15)26-20/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: BDMDLTMAPRZZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7504015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0707877
• LogD (pH = 7.4): 2.0690386
• Log P: 2.0709267
• Molar Refractivity: 98.4142 cm^3
• Polarizability: 37.19459 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.53
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3