2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-ol

• ChemBase ID: 104777
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: CN1CC2(C=C)C3CC4OCC3C1C2C14C(=Nc2ccccc12)O
• Canonical SMILES: C=CC12CN(C3C2C2(C4CC1C3CO4)C(=Nc1c2cccc1)O)C
• InChI: InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)
• InChIKey: NFYYATWFXNPTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-ol
• IUPAC Traditional name: 2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-ol
• Synonyms: GELSEMINE

Database IDs

• CAS Number: 509-15-9
• EC Number: 208-095-2
• PubChem SID: 162092307
• PubChem CID: 279057

CALCULATED PROPERTIES

• Acid pKa: 5.5251346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81916857
• LogD (pH = 7.4): -0.5809361
• Log P: -0.57904863
• Molar Refractivity: 93.5197 cm^3
• Polarizability: 35.58059 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02157183

Free Base
Crystalline