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

• ChemBase ID: 419020
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(CC(N)(C)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)CC(N)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,17)11-18-7-6-13(10-18)8-12-4-3-5-14(9-12)15(19)20/h3-5,9,13H,6-8,10-11,17H2,1-2H3,(H,19,20)
• InChIKey: MKLFGAMXUZCXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8586328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5051186
• LogD (pH = 7.4): -0.8341111
• Log P: -0.45247388
• Molar Refractivity: 80.9597 cm^3
• Polarizability: 31.47209 Å^3
• Polar Surface Area: 66.56 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: 2.48
• LOG S: -3.33
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5