3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 820426
• Molecular Formular: C16H27N3O5
• Molecular Mass: 341.40268
• Monoisotopic Mass: 341.19507098
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H27N3O5/c1-14(2)9-18(7-6-16(14,23)10-24-5)11(20)8-19-12(21)15(3,4)17-13(19)22/h23H,6-10H2,1-5H3,(H,17,22)/t16-/m1/s1
• InChIKey: CYQZPDWVNRQVRJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.580235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9400939
• LogD (pH = 7.4): -0.9401219
• Log P: -0.9400935
• Molar Refractivity: 86.2669 cm^3
• Polarizability: 33.801796 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.91
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4