3-{2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 528114
• Molecular Formular: C13H19N3O5
• Molecular Mass: 297.30706
• Monoisotopic Mass: 297.13247072
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H19N3O5/c17-8-5-9(18)13(8)1-3-15(4-2-13)11(20)7-16-10(19)6-14-12(16)21/h8-9,17-18H,1-7H2,(H,14,21)/t8-,9+
• InChIKey: VLPNJTJTDMAICQ-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.856233
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2242928
• LogD (pH = 7.4): -3.2243075
• Log P: -3.2242925
• Molar Refractivity: 70.5949 cm^3
• Polarizability: 27.566278 Å^3
• Polar Surface Area: 110.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 3
• Log P: -2.35
• LOG S: -0.67
• Polar Surface Area: 110.18 Å^2