N-[(1-{[2-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 834233
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(C1)CNC(=O)C1CCC1)F
• InChI: InChI=1S/C18H24F2N2O2/c19-18(20)24-16-7-2-1-4-15(16)12-22-9-8-13(11-22)10-21-17(23)14-5-3-6-14/h1-2,4,7,13-14,18H,3,5-6,8-12H2,(H,21,23)
• InChIKey: VZCYPCKZAGYRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(1-{[2-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-({1-[2-(difluoromethoxy)benzyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.19841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65430015
• LogD (pH = 7.4): 2.398963
• Log P: 2.9957078
• Molar Refractivity: 88.0168 cm^3
• Polarizability: 33.82273 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.24
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6