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

• ChemBase ID: 474853
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C17H18N2O3S/c1-22-14-5-3-2-4-11(14)16-18-6-10(23-16)7-19-8-12-13(9-19)15(12)17(20)21/h2-6,12-13,15H,7-9H2,1H3,(H,20,21)/t12-,13+,15+
• InChIKey: YTQSLDKTMYFXKJ-NHAGDIPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.033215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71241486
• LogD (pH = 7.4): -0.7173779
• Log P: -0.70465976
• Molar Refractivity: 97.4789 cm^3
• Polarizability: 34.386997 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -5.2
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5