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

• ChemBase ID: 861941
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C1(C(=O)O)(CN(Cc2n(ccc2)c2ccncc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cccn1c1ccncc1
• InChI: InChI=1S/C15H18N4O2/c16-15(14(20)21)5-9-18(11-15)10-13-2-1-8-19(13)12-3-6-17-7-4-12/h1-4,6-8H,5,9-11,16H2,(H,20,21)
• InChIKey: LWEAZNXHUOSDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4580897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0029624
• LogD (pH = 7.4): -2.2940087
• Log P: -1.7658738
• Molar Refractivity: 88.7145 cm^3
• Polarizability: 31.286583 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.65
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4