N-(3,4-difluorophenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 343314
• Molecular Formular: C23H24F2N2O2S
• Molecular Mass: 430.5106664
• Monoisotopic Mass: 430.15265546
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O2S/c1-30-17-5-2-15(3-6-17)12-21(28)27-10-8-23(9-11-27)14-18(23)22(29)26-16-4-7-19(24)20(25)13-16/h2-7,13,18H,8-12,14H2,1H3,(H,26,29)
• InChIKey: LVIMIMINSXZSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,4-difluorophenyl)-6-{[4-(methylthio)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7957776
• LogD (pH = 7.4): 3.7957773
• Log P: 3.7957776
• Molar Refractivity: 116.0536 cm^3
• Polarizability: 43.518852 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: 3.01
• LOG S: -6.51
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4