2-(2,1,3-benzoxadiazol-5-ylmethyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 864036
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2cc3c(non3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc2c(c1)non2)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O2/c23-18-5-2-1-4-17(18)14-27-10-3-8-22(21(27)28)9-11-26(15-22)13-16-6-7-19-20(12-16)25-29-24-19/h1-2,4-7,12H,3,8-11,13-15H2
• InChIKey: MJQBBIYWHAMSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzoxadiazol-5-ylmethyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2,1,3-benzoxadiazol-5-ylmethyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2,1,3-benzoxadiazol-5-ylmethyl)-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21414562
• LogD (pH = 7.4): 1.26166
• Log P: 3.0837493
• Molar Refractivity: 108.1194 cm^3
• Polarizability: 41.906597 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -2.54
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4