methyl (2S)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanoate

• ChemBase ID: 119675
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)OC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H25N3O4/c1-11(2)16(17(23)25-3)19-18(24)20-8-12-7-13(10-20)14-5-4-6-15(22)21(14)9-12/h4-6,11-13,16H,7-10H2,1-3H3,(H,19,24)/t12?,13?,16-/m0/s1
• InChIKey: NUQPTKQWLJVZRL-ZUEPYMLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanoate
• Synonyms: (S)-methyl 3-methyl-2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)butanoate

Database IDs

• PubChem SID: 162107726
• PubChem CID: 907260

CALCULATED PROPERTIES

• Acid pKa: 14.732213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3003555
• LogD (pH = 7.4): 0.300356
• Log P: 0.30035603
• Molar Refractivity: 94.4108 cm^3
• Polarizability: 35.584938 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true