1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 597589
• Molecular Formular: C20H27FN6O2
• Molecular Mass: 402.4657832
• Monoisotopic Mass: 402.21795235
• SMILES: n1nn(cn1)CCC(=O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1cnnn1)F
• InChI: InChI=1S/C20H27FN6O2/c1-29-17-3-4-18(21)16(11-17)12-25-8-2-6-20(13-25)7-10-26(14-20)19(28)5-9-27-15-22-23-24-27/h3-4,11,15H,2,5-10,12-14H2,1H3
• InChIKey: UXAJZBLLPKLFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2299932
• LogD (pH = 7.4): 0.4794476
• Log P: 0.9654034
• Molar Refractivity: 120.008 cm^3
• Polarizability: 40.602924 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.25
• LOG S: -1.36
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5