(1R,9R)-11-[1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221899
• Molecular Formular: C23H24ClN3O4
• Molecular Mass: 441.90736
• Monoisotopic Mass: 441.14553394
• SMILES: n12c([C@@H]3CN(C(=O)C4CN(C(=O)C4)c4cc(c(cc4)OC)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H24ClN3O4/c1-31-20-6-5-17(9-18(20)24)26-13-16(8-22(26)29)23(30)25-10-14-7-15(12-25)19-3-2-4-21(28)27(19)11-14/h2-6,9,14-16H,7-8,10-13H2,1H3
• InChIKey: UPWHPEORGVZSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277809
• PubChem CID: 42648921

CALCULATED PROPERTIES

• Acid pKa: 18.266233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68048453
• LogD (pH = 7.4): 0.68048495
• Log P: 0.680485
• Molar Refractivity: 118.1366 cm^3
• Polarizability: 44.47537 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds