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

• ChemBase ID: 221379
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n12c([C@@H]3CN(C(=O)C4CN(C(=O)C4)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H25N3O4/c1-30-19-7-5-18(6-8-19)25-14-17(10-22(25)28)23(29)24-11-15-9-16(13-24)20-3-2-4-21(27)26(20)12-15/h2-8,15-17H,9-14H2,1H3
• InChIKey: VTZJVZLSARVTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[1-(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: 164277289
• PubChem CID: 42648793

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.269978
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07643984
• LogD (pH = 7.4): 0.0764403
• Log P: 0.076440305
• Molar Refractivity: 113.3318 cm^3
• Polarizability: 42.550003 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds