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

• ChemBase ID: 545408
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)C
• InChI: InChI=1S/C15H21NO2S/c1-9(2)5-10-3-4-11(19-10)6-16-7-12-13(8-16)14(12)15(17)18/h3-4,9,12-14H,5-8H2,1-2H3,(H,17,18)/t12-,13+,14+
• InChIKey: WXSNFIBRHIIGAE-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(5-isobutyl-2-thienyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.204532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35361996
• LogD (pH = 7.4): 0.3673744
• Log P: 0.36932456
• Molar Refractivity: 76.5414 cm^3
• Polarizability: 29.743814 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -5.51
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5