1'-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 344633
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1oc(cc1)Cn1nccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1ccc(o1)Cn1cccn1)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19(18-8-7-15(28-18)13-25-12-4-10-22-25)24-11-3-9-21(14-24)16-5-1-2-6-17(16)23-20(21)27/h1-2,4-8,10,12H,3,9,11,13-14H2,(H,23,27)
• InChIKey: GPDWIAFOPGIEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.36

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.179125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7835935
• LogD (pH = 7.4): 1.7837095
• Log P: 1.7837117
• Molar Refractivity: 115.7574 cm^3
• Polarizability: 38.606293 Å^3
• Polar Surface Area: 80.37 Å^2