(9R,14R,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

• ChemBase ID: 109745
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: CCC1C2CC3[C@@H]4N(C)c5ccccc5C54CC(C2[C@H]5O)N3[C@@H]1O
• Canonical SMILES: CCC1C2CC3N([C@@H]1O)C1C2[C@@H](O)C2([C@H]3N(C)c3c2cccc3)C1
• InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11?,14?,15?,16?,17-,18+,19+,20?/m0/s1
• InChIKey: CJDRUOGAGYHKKD-ZPRZLSKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,14R,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol
• IUPAC Traditional name: (9R,14R,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol
• Synonyms: AJMALINE

Database IDs

• CAS Number: 4360-12-7
• PubChem SID: 162096289
• PubChem CID: 20367

CALCULATED PROPERTIES

• Acid pKa: 13.280155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1535305
• LogD (pH = 7.4): 1.6402448
• Log P: 1.8508078
• Molar Refractivity: 92.5658 cm^3
• Polarizability: 36.288525 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212414

MP Biomedicals Rare Chemical collection