2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-sulfonyl]-4-methoxyphenyl}acetic acid

• ChemBase ID: 395747
• Molecular Formular: C18H23NO5S
• Molecular Mass: 365.44392
• Monoisotopic Mass: 365.12969384
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)c1c(ccc(c1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CC(=O)O
• InChI: InChI=1S/C18H23NO5S/c1-24-16-5-2-11(7-18(20)21)6-17(16)25(22,23)19-9-14-12-3-4-13(8-12)15(14)10-19/h2,5-6,12-15H,3-4,7-10H2,1H3,(H,20,21)/t12-,13+,14-,15+
• InChIKey: XMGCLLUZYRNDDZ-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]-4-methoxyphenyl}acetic acid
• IUPAC Traditional name: {3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]-4-methoxyphenyl}acetic acid
• Synonyms: {3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylsulfonyl]-4-methoxyphenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3540313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39785933
• LogD (pH = 7.4): -1.6804793
• Log P: 1.733604
• Molar Refractivity: 92.3581 cm^3
• Polarizability: 36.76677 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.51
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4