methyl 2-methyl-2-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamido}propanoate

• ChemBase ID: 481309
• Molecular Formular: C14H25N3O4
• Molecular Mass: 299.366
• Monoisotopic Mass: 299.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C(=O)OC)(C)C)C(C)C
• Canonical SMILES: COC(=O)C(NC(=O)CC1C(=O)NCCN1C(C)C)(C)C
• InChI: InChI=1S/C14H25N3O4/c1-9(2)17-7-6-15-12(19)10(17)8-11(18)16-14(3,4)13(20)21-5/h9-10H,6-8H2,1-5H3,(H,15,19)(H,16,18)
• InChIKey: ZKYFWDSSENSBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-2-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamido}propanoate
• IUPAC Traditional name: methyl 2-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetamido]-2-methylpropanoate
• Synonyms: methyl 2-{[(1-isopropyl-3-oxopiperazin-2-yl)acetyl]amino}-2-methylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7582039
• LogD (pH = 7.4): -0.46359897
• Log P: -0.34416246
• Molar Refractivity: 77.2991 cm^3
• Polarizability: 30.560562 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.54
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6