2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

• ChemBase ID: 608060
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: c1(NC(=O)C(=O)N2CC3(OCC2)CNCCOC3)nc(cs1)C
• Canonical SMILES: Cc1csc(n1)NC(=O)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C14H20N4O4S/c1-10-6-23-13(16-10)17-11(19)12(20)18-3-5-22-14(8-18)7-15-2-4-21-9-14/h6,15H,2-5,7-9H2,1H3,(H,16,17,19)
• InChIKey: XQQFTWUJHDGOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
• Synonyms: 2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.976942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.556707
• LogD (pH = 7.4): -2.0658686
• Log P: -0.8430095
• Molar Refractivity: 84.0379 cm^3
• Polarizability: 32.315548 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.99
• LOG S: -2.15
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 2