1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 585158
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: N1(C(=O)Cn2ncnc2)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)Cn1cncn1
• InChI: InChI=1S/C16H27N5O3/c1-12-3-19(4-13(2)24-12)5-14-6-20(7-15(14)9-22)16(23)8-21-11-17-10-18-21/h10-15,22H,3-9H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: URMGYTOCCLZWDJ-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(1H-1,2,4-triazol-1-ylacetyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.751469
• LogD (pH = 7.4): -2.0262764
• Log P: -1.4981254
• Molar Refractivity: 101.6186 cm^3
• Polarizability: 34.683163 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.66
• LOG S: -1.55
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5