5-oxo-1-[2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 695432
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: N1(c2c(cc3[nH]c(=O)[nH]c3c2)N2CCCC2)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cc2[nH]c(=O)[nH]c2cc1N1CCCC1
• InChI: InChI=1S/C16H18N4O4/c21-14-5-9(15(22)23)8-20(14)13-7-11-10(17-16(24)18-11)6-12(13)19-3-1-2-4-19/h6-7,9H,1-5,8H2,(H,22,23)(H2,17,18,24)
• InChIKey: RCWZWMRITMMTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[2-oxo-6-(pyrrolidin-1-yl)-1,3-dihydro-1,3-benzodiazol-5-yl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(2-oxo-6-pyrrolidin-1-yl-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9808943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2315317
• LogD (pH = 7.4): -2.8418531
• Log P: 0.1111784
• Molar Refractivity: 88.9245 cm^3
• Polarizability: 31.843773 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.51
• LOG S: -2.9
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 3