3-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 369191
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CCCC)CC1)N
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C13H22N4O2/c1-2-3-4-11-15-7-10(16-11)8-17-6-5-13(14,9-17)12(18)19/h7H,2-6,8-9,14H2,1H3,(H,15,16)(H,18,19)
• InChIKey: LZJFBIDEGQIJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3134562
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8868408
• LogD (pH = 7.4): -1.9087826
• Log P: -1.8839519
• Molar Refractivity: 71.9437 cm^3
• Polarizability: 28.328352 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.42
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 6