7-[(3,4-difluorophenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 351647
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: N1(C(=O)c2c[nH]nc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C19H22F2N4O/c20-16-3-2-14(8-17(16)21)11-24-6-1-4-19(12-24)5-7-25(13-19)18(26)15-9-22-23-10-15/h2-3,8-10H,1,4-7,11-13H2,(H,22,23)
• InChIKey: RWHHIFCWOZQQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-(1H-pyrazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9737835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11517486
• LogD (pH = 7.4): 1.7622757
• Log P: 2.1330814
• Molar Refractivity: 96.4442 cm^3
• Polarizability: 35.594563 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3