2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid

• ChemBase ID: 861589
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)CN1C[C@H]2[C@@H](C1)CC=CC2)OC
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)CC=CC3)cc(c1OC(C(=O)O)C)OC
• InChI: InChI=1S/C20H27NO5/c1-13(20(22)23)26-19-17(24-2)8-14(9-18(19)25-3)10-21-11-15-6-4-5-7-16(15)12-21/h4-5,8-9,13,15-16H,6-7,10-12H2,1-3H3,(H,22,23)/t13?,15-,16+
• InChIKey: UNXQXSNWICUBRC-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid
• IUPAC Traditional name: 2-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid
• Synonyms: 2-{4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.044181112
• LogD (pH = 7.4): -0.050552472
• Log P: -0.04369794
• Molar Refractivity: 99.5694 cm^3
• Polarizability: 38.490124 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.94688
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.45
• LOG S: -6.0
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1