1'-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 602197
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c12nc(sc1c(nn2C)C)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C1CC2(CCN(C2)c2sc3c(n2)n(nc3C)C)Oc2c1cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-11-15-16(21(2)20-11)19-17(25-15)22-8-7-18(10-22)9-13(23)12-5-3-4-6-14(12)24-18/h3-6H,7-10H2,1-2H3
• InChIKey: KGPCDDJXOFEFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538308
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.487926
• LogD (pH = 7.4): 2.4880166
• Log P: 2.4880183
• Molar Refractivity: 106.2791 cm^3
• Polarizability: 36.364773 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.12
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1