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

• ChemBase ID: 323492
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)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)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H30N2O4/c1-14-8-22(9-15(2)27-14)10-19-11-23(12-20(19)13-24)21(26)18-6-4-5-17(7-18)16(3)25/h4-7,14-15,19-20,24H,8-13H2,1-3H3/t14-,15+,19-,20-/m1/s1
• InChIKey: PVORKMDBNBDKFD-HRYATBACSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0536578
• LogD (pH = 7.4): 0.33932227
• Log P: 0.49778125
• Molar Refractivity: 105.1155 cm^3
• Polarizability: 40.38364 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -2.99
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5