7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 313611
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)CCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)CCCn1cccn1)F
• InChI: InChI=1S/C22H29FN4O2/c1-29-19-5-6-20(23)18(15-19)16-26-11-2-7-22(21(26)28)8-14-25(17-22)10-4-13-27-12-3-9-24-27/h3,5-6,9,12,15H,2,4,7-8,10-11,13-14,16-17H2,1H3
• InChIKey: TVLBNSAJWDMOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3288896
• LogD (pH = 7.4): -0.51791406
• Log P: 2.141123
• Molar Refractivity: 121.751 cm^3
• Polarizability: 42.212814 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -2.67
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6