1-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 730570
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c2c([nH]c1CCCN1C(=O)CC(C(=O)O)C1)ccc(c2C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-5-6-13-16(11(10)2)19-14(18-13)4-3-7-20-9-12(17(22)23)8-15(20)21/h5-6,12H,3-4,7-9H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: SKNPSBNTGRDYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.294605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13154222
• LogD (pH = 7.4): -1.0039687
• Log P: 0.19120334
• Molar Refractivity: 85.6274 cm^3
• Polarizability: 33.893955 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -3.64
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5