ethyl 4-{3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]propoxy}benzoate

• ChemBase ID: 631801
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: N1(C[C@H]2[C@H](C[C@@H]([C@H](C2)O)O)C1)CCCOc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCCN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H29NO5/c1-2-25-20(24)14-4-6-17(7-5-14)26-9-3-8-21-12-15-10-18(22)19(23)11-16(15)13-21/h4-7,15-16,18-19,22-23H,2-3,8-13H2,1H3/t15-,16+,18-,19-/m0/s1
• InChIKey: HHZCFQGTLILAOI-NBMJBFSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]propoxy}benzoate
• IUPAC Traditional name: ethyl 4-{3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]propoxy}benzoate
• Synonyms: ethyl 4-{3-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]propoxy}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9773263
• LogD (pH = 7.4): -0.56047213
• Log P: 1.3539962
• Molar Refractivity: 99.0946 cm^3
• Polarizability: 38.846085 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -2.66
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8