3-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 648964
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H20N4O3S/c22-13-1-2-17(3-6-18-13)4-7-20(8-5-17)15(24)12-11-14(23)19-16-21(12)9-10-25-16/h9-11H,1-8H2,(H,18,22)
• InChIKey: UDTBAPMCSYWYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19792566
• LogD (pH = 7.4): -0.19792508
• Log P: -0.19792505
• Molar Refractivity: 95.9546 cm^3
• Polarizability: 36.15082 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.34
• LOG S: -1.99
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 1