2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 633275
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(C(=O)N2CC3(CN(CCC3)C)CCC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H25N5O2S/c1-22-8-2-6-18(11-22)7-3-9-23(12-18)16(24)15-5-4-14(25-15)10-26-17-19-13-20-21-17/h4-5,13H,2-3,6-12H2,1H3,(H,19,20,21)
• InChIKey: XYBLHSPLTQFALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.118815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1469681
• LogD (pH = 7.4): -0.48616794
• Log P: 0.39809567
• Molar Refractivity: 104.7998 cm^3
• Polarizability: 38.990513 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.54
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4