9'-methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.01,6]tridecan]-5'-en-2'-one

• ChemBase ID: 181936
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C123C(=NC4(NC1=O)CCCCC4)C(CN(C2)C)CCC3
• Canonical SMILES: CN1CC2CCCC3(C1)C2=NC1(NC3=O)CCCCC1
• InChI: InChI=1S/C16H25N3O/c1-19-10-12-6-5-7-15(11-19)13(12)17-16(18-14(15)20)8-3-2-4-9-16/h12H,2-11H2,1H3,(H,18,20)
• InChIKey: AYPMERHGGUTLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9'-methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one
• IUPAC Traditional name: 9'-methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one

Database IDs

• PubChem SID: 164237846
• PubChem CID: 2964782

CALCULATED PROPERTIES

• Log P: 2.3114867
• Molar Refractivity: 78.7432 cm^3
• Polarizability: 30.745121 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.171402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.962239
• LogD (pH = 7.4): 0.54970986

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds