methyl (1R,9R,11S,14E,15S,17S)-14-ethylidene-2-(methoxymethyl)-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: 304061
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1ccc2c(c1)[C@@]13[C@]4(N2COC)[C@H]2N([C@H](C1)O4)C/C(=C/C)/[C@@H](C2)C3C(=O)OC
• Canonical SMILES: COCN1c2ccccc2[C@@]23[C@@]41O[C@H](N1[C@H]4C[C@@H](C3C(=O)OC)/C(=C\C)/C1)C2
• InChI: InChI=1S/C22H26N2O4/c1-4-13-11-23-17-9-14(13)19(20(25)27-3)21-10-18(23)28-22(17,21)24(12-26-2)16-8-6-5-7-15(16)21/h4-8,14,17-19H,9-12H2,1-3H3/b13-4-/t14-,17+,18+,19?,21+,22+/m1/s1
• InChIKey: FGSDKFHHOWCXOD-GFBDPTBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9R,11S,14E,15S,17S)-14-ethylidene-2-(methoxymethyl)-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,9R,11S,14E,15S,17S)-14-ethylidene-2-(methoxymethyl)-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: N1-Methoxymethyl picrinine

Database IDs

• CAS Number: 1158845-78-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9402463
• LogD (pH = 7.4): 3.0490823
• Log P: 3.0506623
• Molar Refractivity: 104.3863 cm^3
• Polarizability: 40.72985 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder