(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

• ChemBase ID: 4807
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: c1c(c(cc(c1F)F)C[C@H](CC(=O)N1CCCNC(=O)[C@H]1C)N)F
• Canonical SMILES: N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C
• InChI: InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
• InChIKey: SWKGZJAAGSVROJ-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
• IUPAC Traditional name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
• Synonyms: (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE

Database IDs

• PubChem SID: 160968239; 99443625
• PubChem CID: 10450114

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.921299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2573447
• LogD (pH = 7.4): -0.8099378
• Log P: 0.5828697
• Molar Refractivity: 82.1992 cm^3
• Polarizability: 31.167387 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.74
• LOG S: -3.15
• Solubility (Water): 2.44e-01 g/l

DETAILS

DrugBank - DB07154

Drug information: experimental