2-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethoxy}acetamide

• ChemBase ID: 861782
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)COCC(=O)N
• Canonical SMILES: NC(=O)COCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C12H22N2O4/c1-8(2)12(17)7-14(4-9(12)3)11(16)6-18-5-10(13)15/h8-9,17H,4-7H2,1-3H3,(H2,13,15)/t9-,12-/m1/s1
• InChIKey: YEZHHYDJRYFIJE-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethoxy}acetamide
• IUPAC Traditional name: 2-{2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethoxy}acetamide
• Synonyms: 2-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]-2-oxoethoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1805217
• LogD (pH = 7.4): -1.1805218
• Log P: -1.1805217
• Molar Refractivity: 65.5286 cm^3
• Polarizability: 25.913527 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -1.93
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5