7-[(3,4-difluorophenyl)methyl]-2-(1,2,3-thiadiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 761497
• Molecular Formular: C18H18F2N4O2S
• Molecular Mass: 392.4229264
• Monoisotopic Mass: 392.11185328
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)c2nnsc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1csnn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O2S/c19-13-3-2-12(8-14(13)20)9-23-6-1-4-18(17(23)26)5-7-24(11-18)16(25)15-10-27-22-21-15/h2-3,8,10H,1,4-7,9,11H2
• InChIKey: XCCNKKQHZPIYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(1,2,3-thiadiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(1,2,3-thiadiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3,4-difluorobenzyl)-2-(1,2,3-thiadiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.207612
• LogD (pH = 7.4): 2.2076123
• Log P: 2.2076123
• Molar Refractivity: 96.5141 cm^3
• Polarizability: 35.592255 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -3.72