2-[(3,4-difluorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 509080
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(c(cc3)F)F)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-28-17-4-7-23-19(24-17)25-8-5-20(6-9-25)11-18(27)26(13-20)12-14-2-3-15(21)16(22)10-14/h2-4,7,10H,5-6,8-9,11-13H2,1H3
• InChIKey: KPQPDASFADJYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-difluorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3,4-difluorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,4-difluorobenzyl)-8-(4-methoxy-2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6731055
• LogD (pH = 7.4): 2.7225325
• Log P: 2.7232032
• Molar Refractivity: 101.4801 cm^3
• Polarizability: 37.543648 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.53
• LOG S: -5.05
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4