7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 668422
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H19N5O3S/c1-19-10-17-18-13(19)24-12-4-3-11(22-12)7-20-6-2-5-15(9-20)8-16-14(21)23-15/h3-4,10H,2,5-9H2,1H3,(H,16,21)
• InChIKey: BAGSXNLYIXVQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.224072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9041167
• LogD (pH = 7.4): 0.6650146
• Log P: 0.94089633
• Molar Refractivity: 90.619 cm^3
• Polarizability: 34.34619 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -1.9
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4