7-[(2,3-difluorophenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 553893
• Molecular Formular: C20H20F2N2O2S
• Molecular Mass: 390.4468064
• Monoisotopic Mass: 390.12135533
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)c2cscc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cscc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O2S/c21-16-4-1-3-14(17(16)22)11-23-8-2-6-20(19(23)26)7-9-24(13-20)18(25)15-5-10-27-12-15/h1,3-5,10,12H,2,6-9,11,13H2
• InChIKey: DYPFXJNFXDKMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-difluorobenzyl)-2-(3-thienylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.013466
• LogD (pH = 7.4): 3.0134661
• Log P: 3.0134661
• Molar Refractivity: 99.6939 cm^3
• Polarizability: 37.18863 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.34
• LOG S: -4.63
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3