benzyl 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate

• ChemBase ID: 194270
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n12c([C@@H]3CN(C(=O)C4N(C(=O)OCc5ccccc5)CCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H27N3O4/c28-22-10-4-8-20-19-12-18(14-27(20)22)13-25(15-19)23(29)21-9-5-11-26(21)24(30)31-16-17-6-2-1-3-7-17/h1-4,6-8,10,18-19,21H,5,9,11-16H2
• InChIKey: CJGDSISGEYIGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164250180
• PubChem CID: 16398280

CALCULATED PROPERTIES

• Acid pKa: 18.932096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4099995
• LogD (pH = 7.4): 1.4099995
• Log P: 1.4099995
• Molar Refractivity: 117.7169 cm^3
• Polarizability: 44.411484 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds