(5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione

• ChemBase ID: 828043
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C1N[C@H](C(=O)N1)CCC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H22N4O3/c22-15(8-7-14-16(23)19-17(24)18-14)21-10-4-9-20(11-12-21)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,18,19,23,24)/t14-/m0/s1
• InChIKey: LNASBTQYLJOKFP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione
• Synonyms: (5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12039762
• LogD (pH = 7.4): 0.20036899
• Log P: 0.20400211
• Molar Refractivity: 89.36 cm^3
• Polarizability: 33.935413 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.02
• LOG S: -2.94
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4