2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

• ChemBase ID: 442977
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: c1(NC(=O)C(=O)N2CC3(N(CC2)C)CCN(CC3)C)nc(cs1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(=O)Nc1scc(n1)C
• InChI: InChI=1S/C16H25N5O2S/c1-12-10-24-15(17-12)18-13(22)14(23)21-9-8-20(3)16(11-21)4-6-19(2)7-5-16/h10H,4-9,11H2,1-3H3,(H,17,18,22)
• InChIKey: FEIAFBZPEDOLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
• Synonyms: 2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.979325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4892533
• LogD (pH = 7.4): -1.4846522
• Log P: -0.23895815
• Molar Refractivity: 94.9955 cm^3
• Polarizability: 36.022835 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.33
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2