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

• ChemBase ID: 312802
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: [C@@]12(c3c(cccc3)[C@H](Cc3c1cccc3)N2)C.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: C[C@@]12N[C@H](c3c2cccc3)Cc2c1cccc2.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,16+;/m0./s1
• InChIKey: QLTXKCWMEZIHBJ-FWHYOZOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-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; (2Z)-but-2-enedioic acid
• IUPAC Traditional name: (1R,9S)-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; maleic acid
• Synonyms: (-)-MK 801 Maleate

Database IDs

• CAS Number: 121917-57-5

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GluR

Product Information

• Salt Data: Maleate