(1R)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene

• ChemBase ID: 128880
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: C/C=C/1\CN2CC[C@H]1C(=C)c1c(CC2)c2ccccc2[nH]1
• Canonical SMILES: C/C=C/1\CN2CC[C@H]1C(=C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C19H22N2/c1-3-14-12-21-10-8-15(14)13(2)19-17(9-11-21)16-6-4-5-7-18(16)20-19/h3-7,15,20H,2,8-12H2,1H3/t15-/m0/s1
• InChIKey: VAUGOKMDSLQYNG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0^3,^1^1.0^5,^1^0]octadeca-3(11),5,7,9-tetraene
• IUPAC Traditional name: (1R)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0^3,^1^1.0^5,^1^0]octadeca-3(11),5,7,9-tetraene
• Synonyms: Pericine

Database IDs

• CAS Number: 84638-28-8
• PubChem SID: 162223183
• PubChem CID: 71308255; 6440735
• Wikipedia Title: Pericine

CALCULATED PROPERTIES

• Acid pKa: 16.012266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9993996
• LogD (pH = 7.4): 2.7691298
• Log P: 3.5246012
• Molar Refractivity: 89.82 cm^3
• Polarizability: 35.51718 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Legal