4-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase ID: 653699
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)c2ccc(cc2)O)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)c1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O4/c1-13-7-20(8-14(2)25-13)9-16-10-21(11-17(16)12-22)19(24)15-3-5-18(23)6-4-15/h3-6,13-14,16-17,22-23H,7-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: IDHSXASKDUHHRZ-YALNPMBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC Traditional name: 4-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• Synonyms: 4-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.541982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6075914
• LogD (pH = 7.4): 0.08061763
• Log P: 0.3113993
• Molar Refractivity: 96.6936 cm^3
• Polarizability: 37.258278 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.15
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4