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

• ChemBase ID: 391376
• Molecular Formular: C20H26FN5O2
• Molecular Mass: 387.4511432
• Monoisotopic Mass: 387.20705332
• SMILES: N1(C(=O)Cn2ncnc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)Cn1cncn1)F
• InChI: InChI=1S/C20H26FN5O2/c1-28-17-3-4-18(21)16(9-17)10-24-7-2-5-20(12-24)6-8-25(13-20)19(27)11-26-15-22-14-23-26/h3-4,9,14-15H,2,5-8,10-13H2,1H3
• InChIKey: VTWVGLDADDIQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1053355
• LogD (pH = 7.4): 0.60430706
• Log P: 1.0902652
• Molar Refractivity: 115.9095 cm^3
• Polarizability: 39.59899 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -1.42
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4