1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 818504
• Molecular Formular: C17H30N2O3
• Molecular Mass: 310.4317
• Monoisotopic Mass: 310.22564283
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)C=C(C)C
• InChI: InChI=1S/C17H30N2O3/c1-12(2)5-17(21)19-9-15(16(10-19)11-20)8-18-6-13(3)22-14(4)7-18/h5,13-16,20H,6-11H2,1-4H3/t13-,14+,15-,16-/m1/s1
• InChIKey: PWEZUALSQOFFDD-QKPAOTATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8094112
• LogD (pH = 7.4): -0.0775227
• Log P: 0.47224855
• Molar Refractivity: 88.6454 cm^3
• Polarizability: 34.39081 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -2.97
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4