1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 570719
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H31N5O/c1-19-5-2-6-20(13-19)14-25-10-4-8-22(15-25)9-12-26(16-22)21(28)7-3-11-27-18-23-17-24-27/h2,5-6,13,17-18H,3-4,7-12,14-16H2,1H3
• InChIKey: QJCRNMSBCFQTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 7-(3-methylbenzyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0753255
• LogD (pH = 7.4): 0.5003303
• Log P: 2.1443298
• Molar Refractivity: 123.7255 cm^3
• Polarizability: 42.827587 Å^3
• Polar Surface Area: 54.26 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: 2.66
• LOG S: -2.8
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6