(1R,5S,6R)-3-[(2,3-dichloro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 781213
• Molecular Formular: C14H15Cl2NO2
• Molecular Mass: 300.1804
• Monoisotopic Mass: 299.04798409
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(c(c(cc1)C)Cl)Cl
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C14H15Cl2NO2/c1-7-2-3-8(13(16)12(7)15)4-17-5-9-10(6-17)11(9)14(18)19/h2-3,9-11H,4-6H2,1H3,(H,18,19)/t9-,10+,11+
• InChIKey: YUEPNAYRWSUMFJ-URLYPYJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2,3-dichloro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(2,3-dichloro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-(2,3-dichloro-4-methylbenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.395174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36743593
• LogD (pH = 7.4): 0.22959366
• Log P: 0.36449364
• Molar Refractivity: 75.5724 cm^3
• Polarizability: 29.384476 Å^3
• Polar Surface Area: 40.54 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: 2.55
• LOG S: -5.64
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3