2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]phenoxy}acetic acid

• ChemBase ID: 645840
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H23NO3/c20-18(21)11-22-17-4-2-1-3-14(17)8-19-9-15-12-5-6-13(7-12)16(15)10-19/h1-4,12-13,15-16H,5-11H2,(H,20,21)/t12-,13+,15-,16+
• InChIKey: JYGWARIGGIUPBE-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]phenoxyacetic acid
• Synonyms: {2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4269655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27193728
• LogD (pH = 7.4): -0.2707401
• Log P: -0.26970348
• Molar Refractivity: 83.7265 cm^3
• Polarizability: 32.950386 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -5.78
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5