methyl 2-{1-[2-(methylamino)acetyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 540985
• Molecular Formular: C10H17N3O4
• Molecular Mass: 243.25968
• Monoisotopic Mass: 243.12190604
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCNC(=O)C1CC(=O)OC
• InChI: InChI=1S/C10H17N3O4/c1-11-6-8(14)13-4-3-12-10(16)7(13)5-9(15)17-2/h7,11H,3-6H2,1-2H3,(H,12,16)
• InChIKey: KIFQDSRGCPBIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[2-(methylamino)acetyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[2-(methylamino)acetyl]-3-oxopiperazin-2-yl}acetate
• Synonyms: methyl [1-(N-methylglycyl)-3-oxopiperazin-2-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0906496
• LogD (pH = 7.4): -3.4208148
• Log P: -2.2784474
• Molar Refractivity: 58.5265 cm^3
• Polarizability: 23.257385 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.4
• LOG S: -0.23
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5