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

• ChemBase ID: 714051
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)C2
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClNO3/c18-11-4-2-10(3-5-11)17(6-1-7-17)16(22)19-8-12-13(9-19)14(12)15(20)21/h2-5,12-14H,1,6-9H2,(H,20,21)/t12-,13+,14+
• InChIKey: DQZCPPFEGWZUIO-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.136095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0061398
• LogD (pH = 7.4): -0.6904205
• Log P: 2.3854847
• Molar Refractivity: 81.9812 cm^3
• Polarizability: 32.028282 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: 2.15
• LOG S: -3.37
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3