7-[(4-fluorophenyl)methyl]-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 368048
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H29FN4O/c1-16(2)19-12-20(25-24-19)21(28)27-11-9-22(15-27)8-3-10-26(14-22)13-17-4-6-18(23)7-5-17/h4-7,12,16H,3,8-11,13-15H2,1-2H3,(H,24,25)
• InChIKey: LKMPTIHTBMZUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-(5-isopropyl-2H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-fluorobenzyl)-2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6186973
• LogD (pH = 7.4): 2.3906531
• Log P: 3.143311
• Molar Refractivity: 109.8982 cm^3
• Polarizability: 41.31303 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -5.59
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3