3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 601196
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C15H19N3O2/c1-10-4-5-11-12(9-10)17-15(16-11)13-3-2-7-18(13)8-6-14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,17)(H,19,20)
• InChIKey: UITKYFZBTJKEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6740077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59380066
• LogD (pH = 7.4): -0.64090896
• Log P: -0.5917134
• Molar Refractivity: 75.9497 cm^3
• Polarizability: 30.60198 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -5.01
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4