1'-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 766589
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: C12(Oc3c(C(=O)C1)cccc3)CN(Cc1ccc(CCC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C1CC2(CCN(C2)Cc2ccc(cc2)CCC(O)(C)C)Oc2c1cccc2
• InChI: InChI=1S/C24H29NO3/c1-23(2,27)12-11-18-7-9-19(10-8-18)16-25-14-13-24(17-25)15-21(26)20-5-3-4-6-22(20)28-24/h3-10,27H,11-17H2,1-2H3
• InChIKey: KAHZSXGKJIDMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[4-(3-hydroxy-3-methylbutyl)benzyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.624409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2085181
• LogD (pH = 7.4): 2.960427
• Log P: 3.5896838
• Molar Refractivity: 111.3811 cm^3
• Polarizability: 43.365505 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -4.37
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5