3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 472934
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O2/c1-22-10-12-3-2-8-20(12)16(21)7-6-15-18-13-5-4-11(17)9-14(13)19-15/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,18,19)/t12-/m1/s1
• InChIKey: MYNLMZHSYRXNNI-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 5-fluoro-2-{3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1719517
• LogD (pH = 7.4): 1.4050537
• Log P: 1.409132
• Molar Refractivity: 80.3892 cm^3
• Polarizability: 32.051403 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.75
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5