3-(2-phenylethyl)-8-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 522862
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C1(=O)N(CC2(O1)CCN(C(Cn1ncnc1)C)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(Cn1cncn1)C
• InChI: InChI=1S/C20H27N5O2/c1-17(13-25-16-21-15-22-25)23-11-8-20(9-12-23)14-24(19(26)27-20)10-7-18-5-3-2-4-6-18/h2-6,15-17H,7-14H2,1H3
• InChIKey: MVGLNUVLMQTLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-8-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(2-phenylethyl)-8-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9794928
• LogD (pH = 7.4): 0.78830403
• Log P: 1.7881755
• Molar Refractivity: 115.2075 cm^3
• Polarizability: 39.842793 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -2.88
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6