1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 584162
• Molecular Formular: C15H28N2O3
• Molecular Mass: 284.39442
• Monoisotopic Mass: 284.20999277
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C=C(C)C)C
• InChI: InChI=1S/C15H28N2O3/c1-12(2)7-15(19)17-9-13(14(10-17)11-18)8-16(3)5-6-20-4/h7,13-14,18H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: CEXUCIZGDRPJAH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• Synonyms: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.19
• LOG S: -1.57
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 81.7768 cm^3
• Polarizability: 31.437185 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3576038
• LogD (pH = 7.4): -1.7360799
• Log P: -0.18937656