7-[(2,3-difluorophenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 560625
• Molecular Formular: C21H28F2N4
• Molecular Mass: 374.4706264
• Monoisotopic Mass: 374.22820336
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(CC2)CCCn2nccc2)CCC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)CCCn1cccn1
• InChI: InChI=1S/C21H28F2N4/c22-19-6-1-5-18(20(19)23)15-26-10-2-7-21(17-26)8-14-25(16-21)11-4-13-27-12-3-9-24-27/h1,3,5-6,9,12H,2,4,7-8,10-11,13-17H2
• InChIKey: OEXYHYZGQJBFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-[3-(pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-difluorobenzyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2690804
• LogD (pH = 7.4): 0.43243095
• Log P: 3.0373695
• Molar Refractivity: 115.6729 cm^3
• Polarizability: 39.654274 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -3.17
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6