3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 580739
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: C1(C(=O)O)(CN(Cc2cnc(cc2)OCC)CC1)N
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-2-19-11-4-3-10(7-15-11)8-16-6-5-13(14,9-16)12(17)18/h3-4,7H,2,5-6,8-9,14H2,1H3,(H,17,18)
• InChIKey: TXYVGRWNSMTCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.2508948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6133366
• LogD (pH = 7.4): -1.9894145
• Log P: -2.0013764
• Molar Refractivity: 70.6099 cm^3
• Polarizability: 27.695545 Å^3
• Polar Surface Area: 88.68 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: 0.6
• LOG S: -3.72
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5