N-{1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide

• ChemBase ID: 769567
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: N1(C(=O)C(NC(=O)C)(C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@H]([C@@](C1)(C)O)C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-8-6-14(7-12(8,5)17)10(16)11(3,4)13-9(2)15/h8,17H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m1/s1
• InChIKey: YZFFYAHQPZKAJD-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide
• IUPAC Traditional name: N-{1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide
• Synonyms: N-{2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-1,1-dimethyl-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66868925
• LogD (pH = 7.4): -0.66869056
• Log P: -0.66868925
• Molar Refractivity: 64.1835 cm^3
• Polarizability: 25.179947 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -1.93
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2