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

• ChemBase ID: 835728
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C(=O)C1(c3ccccc3)CCCCC1)C2
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C19H23NO3/c21-17(22)16-14-11-20(12-15(14)16)18(23)19(9-5-2-6-10-19)13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2,(H,21,22)/t14-,15+,16+
• InChIKey: DLOBSDLWMOZMHR-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(1-phenylcyclohexanecarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-(1-phenylcyclohexanecarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(1-phenylcyclohexyl)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2638717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4121331
• LogD (pH = 7.4): -0.3184283
• Log P: 2.6705773
• Molar Refractivity: 86.3784 cm^3
• Polarizability: 33.803017 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.77
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3