(1S,5R,7R)-2,3-dibenzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase ID: 194737
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: [C@]123[C@H](C(=O)N(C1Cc1ccccc1)Cc1ccccc1)C([C@@H](O2)C=C3)C(=O)O
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3Cc1ccccc1)Cc1ccccc1)O2
• InChI: InChI=1S/C23H21NO4/c25-21-20-19(22(26)27)17-11-12-23(20,28-17)18(13-15-7-3-1-4-8-15)24(21)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,26,27)/t17-,18?,19?,20+,23-/m1/s1
• InChIKey: FFCSIQDHUAMNEF-MAXVASLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,7R)-2,3-dibenzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: (1S,5R,7R)-2,3-dibenzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

Database IDs

• PubChem SID: 164250647
• PubChem CID: 16398386

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.06895634
• Log P: 2.9529035
• Molar Refractivity: 103.6019 cm^3
• Polarizability: 40.162724 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.216939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6502357

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds