N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 427284
• Molecular Formular: C16H25N7O2S
• Molecular Mass: 379.4804
• Monoisotopic Mass: 379.17904408
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1nnnn1CC(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-10-6-22(7-11(2)25-10)8-14-19-20-21-23(14)9-15(24)17-5-16-18-12(3)13(4)26-16/h10-11H,5-9H2,1-4H3,(H,17,24)/t10-,11+
• InChIKey: UEIPPUYFLJWXIL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824392
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.049516972
• LogD (pH = 7.4): 0.10948359
• Log P: 0.11030461
• Molar Refractivity: 110.9157 cm^3
• Polarizability: 37.50336 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.48
• LOG S: -2.54
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6