12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0?,?.0??,??]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride

• ChemBase ID: 51750
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: n12c(C3(Nc4c1cc1c(c4)OCO1)CCNCC3)ccc2.Cl
• Canonical SMILES: N1CCC2(CC1)Nc1cc3OCOc3cc1n1c2ccc1.Cl
• InChI: InChI=1S/C16H17N3O2.ClH/c1-2-15-16(3-5-17-6-4-16)18-11-8-13-14(21-10-20-13)9-12(11)19(15)7-1;/h1-2,7-9,17-18H,3-6,10H2;1H
• InChIKey: DCGROZXCQCCEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0?,?.0??,??]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride; 12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride
• IUPAC Traditional name: 12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0?,?.0??,??]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride; 12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride
• Synonyms: 12',14'-dioxa-2',8' lambda^{2}-diazaspiro[1 lambda^{2}- piperidine-4,7'- tetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadecane]- 1'(9'),3',5',10',15'-pentaene hydrochloride; 12',14'-Dioxa-2',8' lambda^{2}-diazaspiro[1 lambda ^{2}- piperidine-4,7'- tetracyclo[7.7.0.0^{2,6}.0^

Database IDs

• MDL Number: MFCD16622820
• PubChem SID: 162056513
• PubChem CID: 49757467

CALCULATED PROPERTIES

• Acid pKa: 17.104982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8471742
• LogD (pH = 7.4): -1.6268401
• Log P: 0.6646
• Molar Refractivity: 90.2492 cm^3
• Polarizability: 31.178932 Å^3
• Polar Surface Area: 47.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 320 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%