(1R,5S,6R)-3-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 360794
• Molecular Formular: C20H19ClFNO3
• Molecular Mass: 375.8211632
• Monoisotopic Mass: 375.10374937
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc(OCc2c(F)cccc2Cl)ccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H19ClFNO3/c21-17-5-2-6-18(22)16(17)11-26-13-4-1-3-12(7-13)8-23-9-14-15(10-23)19(14)20(24)25/h1-7,14-15,19H,8-11H2,(H,24,25)/t14-,15+,19+
• InChIKey: SQEJHILHUXQAEM-QWHZDKJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-{3-[(2-chloro-6-fluorobenzyl)oxy]benzyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5454652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.944857
• LogD (pH = 7.4): 0.9392152
• Log P: 0.94730586
• Molar Refractivity: 97.0186 cm^3
• Polarizability: 37.480595 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -6.41
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6