tert-butyl 7'-methoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxylate

• ChemBase ID: 112967
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n12c(C3(Nc4c1ccc(c4)OC)CCN(C(=O)OC(C)(C)C)CC3)ccc2
• Canonical SMILES: COc1ccc2c(c1)NC1(c3n2ccc3)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-20(2,3)27-19(25)23-12-9-21(10-13-23)18-6-5-11-24(18)17-8-7-15(26-4)14-16(17)22-21/h5-8,11,14,22H,9-10,12-13H2,1-4H3
• InChIKey: WGOIIKYQZJAMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7'-methoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxylate
• IUPAC Traditional name: tert-butyl 7'-methoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxylate
• Synonyms: tert-butyl 11'-methoxy-2',8'-diazaspiro[piperidine- 4,7'-tricyclo[7.4.0.0^{2,6}]tridecane]- 1'(9'),10',12'-triene-1-carboxylate

Database IDs

• MDL Number: MFCD11100225
• PubChem SID: 162097588
• PubChem CID: 30772101

CALCULATED PROPERTIES

• Acid pKa: 16.506256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8495319
• LogD (pH = 7.4): 1.8514751
• Log P: 1.8515
• Molar Refractivity: 115.9406 cm^3
• Polarizability: 40.814533 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C

Product Information

• Purity: >95%