3-[(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 314757
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-23(14-19-7-2-3-9-22-19)15-20(25)24-10-8-17(13-24)11-16-5-4-6-18(12-16)21(26)27/h2-7,9,12,17H,8,10-11,13-15H2,1H3,(H,26,27)
• InChIKey: XIDVHDNDTZKFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 3-({1-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0416265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.048085395
• LogD (pH = 7.4): -1.2034794
• Log P: 0.013877894
• Molar Refractivity: 103.5866 cm^3
• Polarizability: 39.924046 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -2.67
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7