4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(p-chlorophenyl)pyrazinecarboxamido]-3,3-dimethyl-7-oxo-
Basic information
- CAS
4892-90-4- Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)c3nccnc3-c3ccc(Cl)cc3)C(=O)N2[C@H]1C(=O)O- InChIKey
VTSGRJSWPYHSCA-JKIFEVAISA-N- Molecular formula
- C19H17ClN4O4S
- Average molar mass
- 432.9 g/mol
- Monoisotopic mass
- 432.0659039
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(p-chlorophenyl)pyrazinecarboxamido]-3,3-dimethyl-7-oxo-
- IUPAC
- (2S,5R,6R)-6-[[3-(4-chlorophenyl)pyrazine-2-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
DTXSID9011070784-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(p-chlorophenyl)pyrazinecarboxamido]-3,3-dimethyl-7-oxo-4892-90-4
Database identifiers
- CAS
4892-90-4- PubChem CID
- 165367281
- DTXSID
DTXSID901107078
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 700
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Compound notes
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