7-[(2,3-difluorophenyl)methyl]-2-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 752564
• Molecular Formular: C24H27F2N5
• Molecular Mass: 423.5014864
• Monoisotopic Mass: 423.22345233
• SMILES: n1(c(CN2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)ccc1)c1ncccn1
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H27F2N5/c25-21-7-1-5-19(22(21)26)15-29-12-3-8-24(17-29)9-14-30(18-24)16-20-6-2-13-31(20)23-27-10-4-11-28-23/h1-2,4-7,10-11,13H,3,8-9,12,14-18H2
• InChIKey: QFJPLCSOBVFTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-difluorobenzyl)-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.048812862
• LogD (pH = 7.4): 2.4706101
• Log P: 4.1090975
• Molar Refractivity: 128.6679 cm^3
• Polarizability: 44.764366 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -3.39
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5