(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 472021
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H22N2O2/c20-17(21)16-10-19(9-15-12-6-18-7-13(12)15)8-14(16)11-4-2-1-3-5-11/h1-5,12-16,18H,6-10H2,(H,20,21)/t12-,13+,14-,15+,16+/m0/s1
• InChIKey: AJGGMWNBVNOYME-ZVDSWSACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6022363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9926815
• LogD (pH = 7.4): -4.197546
• Log P: -1.7651994
• Molar Refractivity: 81.095 cm^3
• Polarizability: 31.960268 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -4.5
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4