5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 575568
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c([nH]c(=O)cc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C20H31N3O4/c1-12-5-18(25)21-15(4)19(12)20(26)23-9-16(17(10-23)11-24)8-22-6-13(2)27-14(3)7-22/h5,13-14,16-17,24H,6-11H2,1-4H3,(H,21,25)/t13-,14+,16-,17-/m1/s1
• InChIKey: ZNJWNBSAAGSBLX-YALNPMBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 5-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.02166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0749962
• LogD (pH = 7.4): -1.3431965
• Log P: -0.7933453
• Molar Refractivity: 105.5441 cm^3
• Polarizability: 40.174908 Å^3
• Polar Surface Area: 82.11 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: -0.75
• LOG S: -2.62
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 4