(3S)-3-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 120273
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: C1(=O)N[C@](C(=O)Nc2c1cccc2)(Cc1ccccc1)C
• Canonical SMILES: O=C1N[C@@](C)(Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c1-17(11-12-7-3-2-4-8-12)16(21)18-14-10-6-5-9-13(14)15(20)19-17/h2-10H,11H2,1H3,(H,18,21)(H,19,20)/t17-/m0/s1
• InChIKey: JYASLWVNOIZWBC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-benzyl-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
• Synonyms: (S)-3-benzyl-3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Database IDs

• PubChem SID: 162214626
• PubChem CID: 71308006

CALCULATED PROPERTIES

• Acid pKa: 11.92974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.294458
• LogD (pH = 7.4): 3.294446
• Log P: 3.2944582
• Molar Refractivity: 82.1632 cm^3
• Polarizability: 30.586023 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true