7-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 460341
• Molecular Formular: C17H19FN4O4
• Molecular Mass: 362.3555632
• Monoisotopic Mass: 362.13903333
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN4O4/c18-11-2-3-12-13(6-11)21-14(20-12)7-25-8-15(23)22-5-1-4-17(10-22)9-19-16(24)26-17/h2-3,6H,1,4-5,7-10H2,(H,19,24)(H,20,21)
• InChIKey: XCBNUWWMPYIBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.245301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2554148
• LogD (pH = 7.4): 0.32744178
• Log P: 0.32850417
• Molar Refractivity: 87.9282 cm^3
• Polarizability: 35.161938 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -3.36
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4