2-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 665511
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-11(2)15-9-19(10-16(15)18-12(3)20)8-13-6-4-5-7-14(13)17(21)22/h4-7,11,15-16H,8-10H2,1-3H3,(H,18,20)(H,21,22)/t15-,16+/m0/s1
• InChIKey: OVSSZFNAHAQBSX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[(3S*,4R*)-3-(acetylamino)-4-isopropylpyrrolidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2087586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9783471
• LogD (pH = 7.4): -0.98409396
• Log P: -0.97730124
• Molar Refractivity: 85.3831 cm^3
• Polarizability: 33.072887 Å^3
• Polar Surface Area: 69.64 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: 1.69
• LOG S: -2.86
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5