2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 120291
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C1(C(C1C(=O)O)C(=O)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)19-7-10-6-11(9-19)12-4-3-5-13(21)20(12)8-10/h3-5,10-11,14-15H,6-9H2,1-2H3,(H,23,24)
• InChIKey: ITASIBIOHKWOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-3-((1S,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carbonyl)cyclopropanecarboxylic acid

Database IDs

• PubChem SID: 162214644
• PubChem CID: 71308013

CALCULATED PROPERTIES

• Acid pKa: 4.3748164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2352004
• LogD (pH = 7.4): -2.9876144
• Log P: -0.08030438
• Molar Refractivity: 89.157 cm^3
• Polarizability: 33.470848 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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

DETAILS

InterBioScreen - BB_NC-2891

Diastereomers