7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 581092
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2oc(cc2)CSc2[nH]cnn2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C17H21N5O3S/c1-21-7-2-5-17(15(21)24)6-8-22(10-17)14(23)13-4-3-12(25-13)9-26-16-18-11-19-20-16/h3-4,11H,2,5-10H2,1H3,(H,18,19,20)
• InChIKey: RFXKVKJOHRVGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09862822
• LogD (pH = 7.4): -0.11235157
• Log P: -0.098271795
• Molar Refractivity: 100.0301 cm^3
• Polarizability: 36.90048 Å^3
• Polar Surface Area: 95.33 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: -0.31
• LOG S: -2.98
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 4