2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-dimethyl-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
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Basic information
- CAS
153181-38-5- Standard SMILES
CN1C(=O)N(C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1- InChIKey
AJVZFVAMCBQKPD-ZRNYENFQSA-N- Molecular formula
- C21H26N2O3
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.1943427
Names & identifiers
- Preferred name
- 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-dimethyl-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
- IUPAC
- (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dimethyl-1,3-diazepan-2-one
- English name
- (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dimethyl-1,3-diazepan-2-o ne
- Molecular formula
- C21H26N2O3
- Molecular weight
- 354.44
Names & synonyms
153181-38-5(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dimethyl-1,3-diazepan-2-one2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-dimethyl-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-CHEMBL328959(4R-(4alpha,5alpha,6beta,7beta))-Hexahydro-5,6-dihydroxy-1,3-dimethyl-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-oneBDBM9309DTXSID20165241[4R-(4.alpha.,5.alpha.,6.beta.,7.beta.)]-Hexahydro-5,6-dihydroxy-1,3-dimethyl-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dimethyl-1,3-diazepan-2-o ne
Database identifiers
- CAS
153181-38-5- PubChem CID
- 463320
- DTXSID
DTXSID20165241- ChEMBL
CHEMBL328959- Nikkaji
- J775.011K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 64 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Boiling point
- 530.9 · 530.9±50.0 °C(Predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Predicted)
- pka
- 14.26 · 14.26±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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