5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 586957
• Molecular Formular: C26H27FN4O4
• Molecular Mass: 478.5153832
• Monoisotopic Mass: 478.20163358
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27FN4O4/c27-17-4-5-18-19(13-17)29-25(28-18)20-2-1-11-31(20)24(33)8-10-26(9-7-23(32)30-26)14-16-3-6-21-22(12-16)35-15-34-21/h3-6,12-13,20H,1-2,7-11,14-15H2,(H,28,29)(H,30,32)
• InChIKey: CHZGWHIYPIDZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.419491
• LogD (pH = 7.4): 2.527104
• Log P: 2.5287144
• Molar Refractivity: 124.4596 cm^3
• Polarizability: 49.43917 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -4.01
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6