3-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 423514
• Molecular Formular: C14H23N3O5
• Molecular Mass: 313.34952
• Monoisotopic Mass: 313.16377085
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H23N3O5/c1-10-8-16(5-3-14(10,21)4-6-22-2)12(19)9-17-11(18)7-15-13(17)20/h10,21H,3-9H2,1-2H3,(H,15,20)/t10-,14-/m1/s1
• InChIKey: STGZJEIILRCTCR-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.117118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3740156
• LogD (pH = 7.4): -2.3740237
• Log P: -2.3740156
• Molar Refractivity: 77.5822 cm^3
• Polarizability: 30.1549 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.66
• LOG S: -1.38
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5