1-{4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 740635
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2[C@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O4/c1-23-10-13-3-2-8-18(13)15(21)11-4-6-12(7-5-11)19-9-14(20)17-16(19)22/h4-7,13H,2-3,8-10H2,1H3,(H,17,20,22)/t13-/m0/s1
• InChIKey: MTSGLMKGVVXQKA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14787838
• LogD (pH = 7.4): 0.13879953
• Log P: 0.1479955
• Molar Refractivity: 82.8469 cm^3
• Polarizability: 31.449514 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.14
• LOG S: -1.85
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4