(1R,5S,6R)-3-[4-(piperidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 588658
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)C(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C18H22N2O3/c21-17(20-10-14-15(11-20)16(14)18(22)23)12-4-6-13(7-5-12)19-8-2-1-3-9-19/h4-7,14-16H,1-3,8-11H2,(H,22,23)/t14-,15+,16+
• InChIKey: LTFRFARPCOOTSX-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[4-(piperidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[4-(piperidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-(4-piperidin-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.725264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16947816
• LogD (pH = 7.4): -1.471069
• Log P: 1.0656608
• Molar Refractivity: 87.8213 cm^3
• Polarizability: 32.902058 Å^3
• Polar Surface Area: 60.85 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: 0.78
• LOG S: -2.16
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3