(1S,9R)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 184194
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: n12c([C@@H]3CN(C(=O)CCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c23-19(10-9-15-5-2-1-3-6-15)21-12-16-11-17(14-21)18-7-4-8-20(24)22(18)13-16/h1-8,16-17H,9-14H2/t16-,17+/m1/s1
• InChIKey: ZPZUNRIQRXFASG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164240104
• PubChem CID: 928601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6089936
• LogD (pH = 7.4): 1.6089971
• Log P: 1.6089971
• Molar Refractivity: 95.8171 cm^3
• Polarizability: 35.85707 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds