2-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 823770
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)COCc2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H23FN4O3/c1-23-7-2-5-19(18(23)26)6-8-24(12-19)17(25)11-27-10-16-21-14-4-3-13(20)9-15(14)22-16/h3-4,9H,2,5-8,10-12H2,1H3,(H,21,22)
• InChIKey: ARJCQRPKEXVJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3483614
• LogD (pH = 7.4): 0.42039075
• Log P: 0.421451
• Molar Refractivity: 96.3921 cm^3
• Polarizability: 38.090275 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.39
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4