2-(2H-1,3-benzodioxol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 708778
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3/c21-13-4-5-14-15(10-13)23-20(22-14)16-2-1-7-24(16)19(25)9-12-3-6-17-18(8-12)27-11-26-17/h3-6,8,10,16H,1-2,7,9,11H2,(H,22,23)
• InChIKey: JGPPUBGWMJKXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[1-(1,3-benzodioxol-5-ylacetyl)-2-pyrrolidinyl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6097684
• LogD (pH = 7.4): 2.7173803
• Log P: 2.7189906
• Molar Refractivity: 95.1009 cm^3
• Polarizability: 37.89391 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.31
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3