3-{2-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 643103
• Molecular Formular: C14H19N5O5
• Molecular Mass: 337.33116
• Monoisotopic Mass: 337.13861873
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H](c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H19N5O5/c1-23-6-4-10-16-13(24-17-10)9-3-2-5-18(9)12(21)8-19-11(20)7-15-14(19)22/h9H,2-8H2,1H3,(H,15,22)/t9-/m0/s1
• InChIKey: YBWMXSCNCSHALL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-(2-{(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}-2-oxoethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.261047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1139193
• LogD (pH = 7.4): -1.1139778
• Log P: -1.1139185
• Molar Refractivity: 81.2622 cm^3
• Polarizability: 30.597113 Å^3
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.9
• LOG S: -1.35
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 6