(1R,5S,6R)-3-[(4-carboxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 793588
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H15NO4/c16-13(17)9-3-1-8(2-4-9)5-15-6-10-11(7-15)12(10)14(18)19/h1-4,10-12H,5-7H2,(H,16,17)(H,18,19)/t10-,11+,12+
• InChIKey: SROBIIWRBUQGDC-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3180165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9884274
• LogD (pH = 7.4): -4.7172575
• Log P: -1.9437617
• Molar Refractivity: 68.1778 cm^3
• Polarizability: 26.16622 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -3.78
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4