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

• ChemBase ID: 684229
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C1(C(=O)O)(CN(Cc2n(c3ccc(cc3)OC)ccn2)CC1)N
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-23-13-4-2-12(3-5-13)20-9-7-18-14(20)10-19-8-6-16(17,11-19)15(21)22/h2-5,7,9H,6,8,10-11,17H2,1H3,(H,21,22)
• InChIKey: DVTVXQZUJZLWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2846673
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2638907
• LogD (pH = 7.4): -1.8392584
• Log P: -1.8488165
• Molar Refractivity: 94.9801 cm^3
• Polarizability: 33.81475 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.87
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5