1'-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 690687
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C23H21NO4/c1-14-7-8-16-15(2)21(27-20(16)11-14)22(26)24-10-9-23(13-24)12-18(25)17-5-3-4-6-19(17)28-23/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: FNPXJAOKBNUOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526505
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.389215
• LogD (pH = 7.4): 3.3892148
• Log P: 3.389215
• Molar Refractivity: 105.2823 cm^3
• Polarizability: 40.986515 Å^3
• Polar Surface Area: 59.75 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: 3.29
• LOG S: -4.75
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 1