1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase ID: 518573
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)COc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O4/c1-15-2-4-18(5-3-15)25-14-19(23)21-11-16(17(12-21)13-22)10-20-6-8-24-9-7-20/h2-5,16-17,22H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GMVHPILVOREKOO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
• Synonyms: [(3R*,4R*)-1-[(4-methylphenoxy)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3700414
• LogD (pH = 7.4): 0.08957235
• Log P: 0.2831342
• Molar Refractivity: 96.2079 cm^3
• Polarizability: 37.468452 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.14
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6