3',10'-diazaspiro[cyclohexane-1,19'-tetracyclo[9.8.0.03,9.012,17]nonadecane]-1'(11'),9',12',14',16'-pentaen-2'-one

• ChemBase ID: 181135
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: c12c(nc3n(c1=O)CCCCC3)c1c(CC32CCCCC3)cccc1
• Canonical SMILES: O=c1n2CCCCCc2nc2c1C1(CCCCC1)Cc1c2cccc1
• InChI: InChI=1S/C22H26N2O/c25-21-19-20(23-18-11-3-1-8-14-24(18)21)17-10-5-4-9-16(17)15-22(19)12-6-2-7-13-22/h4-5,9-10H,1-3,6-8,11-15H2
• InChIKey: DTKMVWZKEUHMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',10'-diazaspiro[cyclohexane-1,19'-tetracyclo[9.8.0.0^3,^9.0^1^2,^1^7]nonadecane]-1'(11'),9',12',14',16'-pentaen-2'-one
• IUPAC Traditional name: 3',10'-diazaspiro[cyclohexane-1,19'-tetracyclo[9.8.0.0^3,^9.0^1^2,^1^7]nonadecane]-1'(11'),9',12',14',16'-pentaen-2'-one

Database IDs

• PubChem SID: 164237045
• PubChem CID: 816863

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.030917
• LogD (pH = 7.4): 4.030929
• Log P: 4.030929
• Molar Refractivity: 100.6474 cm^3
• Polarizability: 38.568462 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds