1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 823016
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: C12(Oc3c(C(=O)C1)cccc3)CN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CCc1scnc1C
• InChI: InChI=1S/C19H20N2O3S/c1-13-17(25-12-20-13)6-7-18(23)21-9-8-19(11-21)10-15(22)14-4-2-3-5-16(14)24-19/h2-5,12H,6-11H2,1H3
• InChIKey: OSJPHBCPOWLPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531892
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6302507
• LogD (pH = 7.4): 1.6305796
• Log P: 1.6305841
• Molar Refractivity: 94.8717 cm^3
• Polarizability: 36.54105 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -3.92
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3