(1R,5S,6R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 835185
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N2O2S/c19-16(20)15-11-6-18(7-12(11)15)8-14-17-13(9-21-14)10-4-2-1-3-5-10/h1-5,9,11-12,15H,6-8H2,(H,19,20)/t11-,12+,15+
• InChIKey: PAFAUGMDYPLGSZ-JYAVWHMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58236736
• LogD (pH = 7.4): -0.634812
• Log P: -0.57556784
• Molar Refractivity: 80.2212 cm^3
• Polarizability: 32.517014 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -5.49
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4