3-{5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 480431
• Molecular Formular: C15H20N4O5
• Molecular Mass: 336.3431
• Monoisotopic Mass: 336.14336976
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CN1C(=O)OCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C15H20N4O5/c20-13(10-18-6-7-24-15(18)23)17-4-1-5-19-12(9-17)8-11(16-19)2-3-14(21)22/h8H,1-7,9-10H2,(H,21,22)
• InChIKey: OUOIHJPMRQAMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.668971
• LogD (pH = 7.4): -4.2933273
• Log P: -1.0997752
• Molar Refractivity: 93.3888 cm^3
• Polarizability: 31.588507 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.97
• LOG S: -2.13
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5