(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 695016
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H22N2O3/c1-10-4-2-3-5-11(10)14-8-20(9-15(14)18(22)23)17(21)16-12-6-19-7-13(12)16/h2-5,12-16,19H,6-9H2,1H3,(H,22,23)/t12-,13+,14-,15+,16+/m0/s1
• InChIKey: HBBGBILYJWPRRB-ZVDSWSACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1778045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7938083
• LogD (pH = 7.4): -1.7774215
• Log P: -1.7775853
• Molar Refractivity: 85.8646 cm^3
• Polarizability: 33.418922 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.49
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3