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

• ChemBase ID: 362609
• Molecular Formular: C12H17N5O3S
• Molecular Mass: 311.36008
• Monoisotopic Mass: 311.10521043
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H17N5O3S/c1-8-14-10(16-15-8)21-5-9(18)17-4-2-3-12(7-17)6-13-11(19)20-12/h2-7H2,1H3,(H,13,19)(H,14,15,16)
• InChIKey: NOQVQDKGPFHXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10663457
• LogD (pH = 7.4): 0.058269557
• Log P: 0.10730256
• Molar Refractivity: 77.7729 cm^3
• Polarizability: 29.466652 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.07
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 3