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

• ChemBase ID: 753614
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C14H17NO2S/c1-18-12-5-3-2-4-9(12)6-15-7-10-11(8-15)13(10)14(16)17/h2-5,10-11,13H,6-8H2,1H3,(H,16,17)/t10-,11+,13+
• InChIKey: KBQRWCUOYGOHGN-PJXYFTJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6103132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7413881
• LogD (pH = 7.4): -0.743367
• Log P: -0.7384207
• Molar Refractivity: 73.6805 cm^3
• Polarizability: 28.6787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -4.49
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4