(3R,4R)-N-tert-butyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 544115
• Molecular Formular: C17H33N3O3
• Molecular Mass: 327.46222
• Monoisotopic Mass: 327.25219193
• SMILES: N1(C(=O)NC(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)NC(C)(C)C
• InChI: InChI=1S/C17H33N3O3/c1-12-6-19(7-13(2)23-12)8-14-9-20(10-15(14)11-21)16(22)18-17(3,4)5/h12-15,21H,6-11H2,1-5H3,(H,18,22)/t12-,13+,14-,15-/m1/s1
• InChIKey: WMKSYBWTLKDHBE-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-tert-butyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-tert-butyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-(tert-butyl)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.124166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1973517
• LogD (pH = 7.4): -0.479029
• Log P: 0.030049454
• Molar Refractivity: 91.4212 cm^3
• Polarizability: 35.778126 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.08
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4