2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 403646
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: c1(nc(cs1)C(=O)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H25N5O2S/c1-3-20-7-6-16(5-4-13(20)22)11-21(9-8-19(16)2)15-18-12(10-24-15)14(17)23/h10H,3-9,11H2,1-2H3,(H2,17,23)
• InChIKey: OPQCAMYVFCXLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8452846
• LogD (pH = 7.4): -0.12731755
• Log P: 0.38078797
• Molar Refractivity: 94.2842 cm^3
• Polarizability: 35.529823 Å^3
• Polar Surface Area: 82.77 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: -0.4
• LOG S: -2.73
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3