3-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 426387
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c(nccc1)N)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c19-17-16(5-2-7-20-17)12-21-8-6-14(11-21)9-13-3-1-4-15(10-13)18(22)23/h1-5,7,10,14H,6,8-9,11-12H2,(H2,19,20)(H,22,23)
• InChIKey: XZJGOQLIQSGGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-({1-[(2-aminopyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8155975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3179706
• LogD (pH = 7.4): -0.26683667
• Log P: -0.26312608
• Molar Refractivity: 91.4225 cm^3
• Polarizability: 34.252125 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.43
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5