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

• ChemBase ID: 352397
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C18H19NO3/c1-11-6-7-16(22-11)13-5-3-2-4-12(13)8-19-9-14-15(10-19)17(14)18(20)21/h2-7,14-15,17H,8-10H2,1H3,(H,20,21)/t14-,15+,17+
• InChIKey: RVIQRRGBDGXGFR-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.351454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48006567
• LogD (pH = 7.4): -0.45963323
• Log P: -0.4577558
• Molar Refractivity: 83.5984 cm^3
• Polarizability: 33.375225 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -5.62
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4