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

• ChemBase ID: 612601
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(OCc2c(C)cccc2)cccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C21H23NO3/c1-14-6-2-3-8-16(14)13-25-19-9-5-4-7-15(19)10-22-11-17-18(12-22)20(17)21(23)24/h2-9,17-18,20H,10-13H2,1H3,(H,23,24)/t17-,18+,20+
• InChIKey: VOZJZYBIPVGPBS-RUYXUALKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5057137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71238655
• LogD (pH = 7.4): 0.7012228
• Log P: 0.71445197
• Molar Refractivity: 97.0386 cm^3
• Polarizability: 37.667274 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: 3.06
• LOG S: -6.34
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6