N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 184722
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC4CC(OCC4)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H31N3O4/c1-22(2)11-17(8-9-29-22)23-19(26)6-7-20(27)24-12-15-10-16(14-24)18-4-3-5-21(28)25(18)13-15/h3-5,15-17H,6-14H2,1-2H3,(H,23,26)/t15?,16-,17?/m0/s1
• InChIKey: KODISCIDTNBMAM-CGZBRXJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164240632
• PubChem CID: 16396068

CALCULATED PROPERTIES

• Acid pKa: 15.686595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7699793
• LogD (pH = 7.4): -0.7699774
• Log P: -0.76997733
• Molar Refractivity: 111.6389 cm^3
• Polarizability: 42.20216 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds