N-{11'-methyl-3',5'-dioxa-11'-azaspiro[cyclohexane-1,14'-tetracyclo[6.6.1.02,6.012,15]pentadecane]-1'(15'),2'(6'),7'-trien-4-ylidene}hydroxylamine

• ChemBase ID: 182469
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c12c3[C@]4(CC1N(CCc2cc1c3OCO1)C)CC/C(=N/O)/CC4
• Canonical SMILES: O/N=C/1\CC[C@]2(CC1)CC1c3c2c2OCOc2cc3CCN1C
• InChI: InChI=1S/C18H22N2O3/c1-20-7-4-11-8-14-17(23-10-22-14)16-15(11)13(20)9-18(16)5-2-12(19-21)3-6-18/h8,13,21H,2-7,9-10H2,1H3/b19-12-/t13?,18-/m1/s1
• InChIKey: QSAYUFLRSCGDQM-WJIQTSLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{11'-methyl-3',5'-dioxa-11'-azaspiro[cyclohexane-1,14'-tetracyclo[6.6.1.0^2,^6.0^1^2,^1^5]pentadecane]-1'(15'),2'(6'),7'-trien-4-ylidene}hydroxylamine
• IUPAC Traditional name: N-{11'-methyl-3',5'-dioxa-11'-azaspiro[cyclohexane-1,14'-tetracyclo[6.6.1.0^2,^6.0^1^2,^1^5]pentadecane]-1'(15'),2'(6'),7'-trien-4-ylidene}hydroxylamine

Database IDs

• PubChem SID: 164238379
• PubChem CID: 654361

CALCULATED PROPERTIES

• Acid pKa: 10.897343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41484022
• LogD (pH = 7.4): 1.3454902
• Log P: 2.4092972
• Molar Refractivity: 86.7456 cm^3
• Polarizability: 33.65336 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds