methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

• ChemBase ID: 304067
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1ccc2c(c1)[C@@]13[C@]4(N2)[C@H]2N([C@H](C1)O4)C/C(=C/C)/[C@@H](C2)C3(C=O)C(=O)OC
• Canonical SMILES: COC(=O)C1(C=O)[C@@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5
• InChI: InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16+,17+,19?,20+,21+/m1/s1
• InChIKey: RHBAENOZUZWALZ-MOGZWAIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• IUPAC Traditional name: methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• Synonyms: Picralinal

Database IDs

• CAS Number: 20045-06-1

CALCULATED PROPERTIES

• Acid pKa: 11.598108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9242424
• LogD (pH = 7.4): 1.9411155
• Log P: 1.9413617
• Molar Refractivity: 99.5913 cm^3
• Polarizability: 38.279427 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0