N-[(2S)-1-{2-tert-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase ID: 592966
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC2)C(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC2(CC1)N=C(NC2=O)C(C)(C)C)NC(=O)C)C
• InChI: InChI=1S/C19H32N4O3/c1-12(2)11-14(20-13(3)24)15(25)23-9-7-19(8-10-23)17(26)21-16(22-19)18(4,5)6/h12,14H,7-11H2,1-6H3,(H,20,24)(H,21,22,26)/t14-/m0/s1
• InChIKey: QKLBANIIFVTJTR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{2-tert-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{2-tert-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• Synonyms: N-{(1S)-1-[(2-tert-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)carbonyl]-3-methylbutyl}acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.862 cm^3
• Polarizability: 38.650253 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.488068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.881796
• LogD (pH = 7.4): 0.89479035
• Log P: 0.8949618

供应商提供(Chembridge)

• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -1.19
• LOG S: -2.15