(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene

• ChemBase ID: 127777
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4c(CCN(C2)[C@@H]13)c1ccccc1[nH]4
• Canonical SMILES: CC[C@H]1C[C@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2
• InChI: InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1
• InChIKey: LRLCVRYKAFDXKU-YGOSVGOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene
• IUPAC Traditional name: ibogamine
• Synonyms: Ibogamine

Database IDs

• CAS Number: 481-87-8
• PubChem SID: 162222095
• PubChem CID: 100217
• CHEBI ID: 5853
• Chemspider ID: 90568
• Wikipedia Title: Ibogamine

CALCULATED PROPERTIES

• Acid pKa: 16.809122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.45744112
• LogD (pH = 7.4): 2.020156
• Log P: 3.6889305
• Molar Refractivity: 87.1093 cm^3
• Polarizability: 35.064526 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true