7-[(2,3-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 682834
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c1-15-24-10-16(11-25-15)12-26-9-7-21(14-26)6-3-8-27(20(21)28)13-17-4-2-5-18(22)19(17)23/h2,4-5,10-11H,3,6-9,12-14H2,1H3
• InChIKey: YJFMFMLYOKTEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-difluorobenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47601742
• LogD (pH = 7.4): 1.2902074
• Log P: 2.5116825
• Molar Refractivity: 103.5477 cm^3
• Polarizability: 38.9437 Å^3
• Polar Surface Area: 49.33 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: 1.85
• LOG S: -3.06
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4