7-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 579513
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCn1cncn1
• InChI: InChI=1S/C16H25N5O3/c1-24-10-9-19-6-2-4-16(15(19)23)5-8-20(11-16)14(22)3-7-21-13-17-12-18-21/h12-13H,2-11H2,1H3
• InChIKey: SWWSKMGXIQEXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-methoxyethyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0253179
• LogD (pH = 7.4): -1.0250777
• Log P: -1.0250747
• Molar Refractivity: 100.1915 cm^3
• Polarizability: 33.769325 Å^3
• Polar Surface Area: 80.56 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: -0.96
• LOG S: -2.14
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6