7-[(4-fluorophenyl)methyl]-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 583777
• Molecular Formular: C20H21FN2O2S
• Molecular Mass: 372.4563432
• Monoisotopic Mass: 372.13077714
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)c2sccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C20H21FN2O2S/c21-16-6-4-15(5-7-16)13-22-10-2-8-20(19(22)25)9-11-23(14-20)18(24)17-3-1-12-26-17/h1,3-7,12H,2,8-11,13-14H2
• InChIKey: DJTXGUPGGZKFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-fluorobenzyl)-2-(2-thienylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0032036
• LogD (pH = 7.4): 3.0032036
• Log P: 3.0032036
• Molar Refractivity: 99.2616 cm^3
• Polarizability: 37.451866 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: 2.27
• LOG S: -4.32
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3