3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 717783
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(sc1)NC)CC2)C
• Canonical SMILES: CNc1scc(n1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C12H18N4O2S/c1-13-10-14-9(6-19-10)5-16-4-3-12(8-16)7-15(2)11(17)18-12/h6H,3-5,7-8H2,1-2H3,(H,13,14)
• InChIKey: IRWAKUMQBJIDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.68755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.025576
• LogD (pH = 7.4): 0.2605867
• Log P: 0.377211
• Molar Refractivity: 73.3551 cm^3
• Polarizability: 27.85683 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -1.43
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3