7-[(3,4-difluorophenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 483708
• Molecular Formular: C19H22F2N4
• Molecular Mass: 344.4015864
• Monoisotopic Mass: 344.18125316
• SMILES: N1(c2ncccn2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C19H22F2N4/c20-16-4-3-15(11-17(16)21)12-24-9-1-5-19(13-24)6-10-25(14-19)18-22-7-2-8-23-18/h2-4,7-8,11H,1,5-6,9-10,12-14H2
• InChIKey: YKRORAJEMVCEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-(2-pyrimidinyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3840152
• LogD (pH = 7.4): 3.03
• Log P: 3.3942246
• Molar Refractivity: 94.9239 cm^3
• Polarizability: 35.246056 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -3.5
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3