(5R,6R)-6-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase ID: 197598
• Molecular Formular: C15H18N4O6S
• Molecular Mass: 382.39162
• Monoisotopic Mass: 382.09470532
• SMILES: N12[C@@H]([C@@H](C1=O)NC=C1C(=O)N(C(=O)N(C1=O)C)C)SC(C2C(=O)O)(C)C
• Canonical SMILES: OC(=O)C1N2C(=O)[C@H]([C@H]2SC1(C)C)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C15H18N4O6S/c1-15(2)8(13(23)24)19-11(22)7(12(19)26-15)16-5-6-9(20)17(3)14(25)18(4)10(6)21/h5,7-8,12,16H,1-4H3,(H,23,24)/t7-,8?,12-/m1/s1
• InChIKey: SWFXBXZUKIQEGK-GXLJVTAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6R)-6-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC Traditional name: (5R,6R)-6-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Database IDs

• PubChem SID: 164253508
• PubChem CID: 16399001

CALCULATED PROPERTIES

• Acid pKa: 3.3862255
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2151968
• LogD (pH = 7.4): -4.520805
• Log P: -1.1144459
• Molar Refractivity: 88.9992 cm^3
• Polarizability: 34.640163 Å^3
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds