6-(3-chlorothiophene-2-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 568620
• Molecular Formular: C21H20ClF3N2O2S
• Molecular Mass: 456.9089096
• Monoisotopic Mass: 456.08861123
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCc3cc(C(F)(F)F)ccc3)CC2)c(ccs1)Cl
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1sccc1Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O2S/c22-16-4-9-30-17(16)19(29)27-7-5-20(6-8-27)11-15(20)18(28)26-12-13-2-1-3-14(10-13)21(23,24)25/h1-4,9-10,15H,5-8,11-12H2,(H,26,28)
• InChIKey: UHHBDXMBWSEYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorothiophene-2-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(3-chlorothiophene-2-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(3-chloro-2-thienyl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1148615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.00367
• LogD (pH = 7.4): 4.0036697
• Log P: 4.00367
• Molar Refractivity: 109.5331 cm^3
• Polarizability: 40.866623 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -6.76
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4