1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 709095
• Molecular Formular: C22H30FN5O2
• Molecular Mass: 415.5043032
• Monoisotopic Mass: 415.23835345
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCn1cncn1)F
• InChI: InChI=1S/C22H30FN5O2/c1-30-19-5-6-20(23)18(12-19)13-26-9-3-7-22(14-26)8-11-27(15-22)21(29)4-2-10-28-17-24-16-25-28/h5-6,12,16-17H,2-4,7-11,13-15H2,1H3
• InChIKey: METZSWOEDTXAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5797026
• LogD (pH = 7.4): 1.1299802
• Log P: 1.6159391
• Molar Refractivity: 125.3639 cm^3
• Polarizability: 43.26717 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -2.27
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6