(1S,9R)-11-(3-phenylprop-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one; oxalic acid

• ChemBase ID: 187246
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC#Cc2ccccc2)cccc1=O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H20N2O.C2H2O4/c23-20-10-4-9-19-18-12-17(14-22(19)20)13-21(15-18)11-5-8-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-4,6-7,9-10,17-18H,11-15H2;(H,3,4)(H,5,6)/t17?,18-;/m0./s1
• InChIKey: WEBJOOLMNMXOTK-SZOUEMSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-phenylprop-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; oxalic acid
• IUPAC Traditional name: (1S,9R)-11-(3-phenylprop-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; oxalic acid

Database IDs

• PubChem SID: 164243156
• PubChem CID: 52993509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08652404
• LogD (pH = 7.4): 1.8014791
• Log P: 2.3015115
• Molar Refractivity: 92.4675 cm^3
• Polarizability: 35.087166 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds