3-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 584211
• Molecular Formular: C15H15F3N4O3S
• Molecular Mass: 388.3648096
• Monoisotopic Mass: 388.08169602
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CC2(OC(=O)N(C2)C)CC1)C)C(F)(F)F
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N4O3S/c1-20-6-14(25-13(20)24)3-4-22(7-14)11(23)9-5-8-10(15(16,17)18)19-21(2)12(8)26-9/h5H,3-4,6-7H2,1-2H3
• InChIKey: HLCHABABRWCAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8151355
• LogD (pH = 7.4): 1.8151355
• Log P: 1.8151355
• Molar Refractivity: 95.9781 cm^3
• Polarizability: 32.062008 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2