(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene

• ChemBase ID: 312804
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: c12c([C@]3(c4c([C@@H](C1)N3)cccc4)C)cccc2
• Canonical SMILES: C[C@]12N[C@@H](c3c2cccc3)Cc2c1cccc2
• InChI: InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
• InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-1-methyl-16-azatetracyclo[7.6.1.0^2,^7.0^1^0,^1^5]hexadeca-2(7),3,5,10(15),11,13-hexaene
• IUPAC Traditional name: (1S,9R)-1-methyl-16-azatetracyclo[7.6.1.0^2,^7.0^1^0,^1^5]hexadeca-2(7),3,5,10(15),11,13-hexaene
• Synonyms: Dizocilpine (MK 801)

Database IDs

• CAS Number: 77086-21-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44438058
• LogD (pH = 7.4): 2.0864916
• Log P: 3.3085747
• Molar Refractivity: 69.9624 cm^3
• Polarizability: 27.347187 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GluR

Product Information

• Salt Data: Free Base