(1S,9R)-N-[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 196715
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NN)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: NNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O3/c22-24-20(28)17(10-14-5-2-1-3-6-14)23-21(29)25-11-15-9-16(13-25)18-7-4-8-19(27)26(18)12-15/h1-8,15-17H,9-13,22H2,(H,23,29)(H,24,28)/t15-,16+,17+/m1/s1
• InChIKey: WWNJPUOJTJBCCG-IKGGRYGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164252625
• PubChem CID: 1749446

CALCULATED PROPERTIES

• Acid pKa: 12.598985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.18105866
• LogD (pH = 7.4): -0.18013942
• Log P: -0.18012519
• Molar Refractivity: 111.5714 cm^3
• Polarizability: 41.491547 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds