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

• ChemBase ID: 864099
• 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)N(Cc1nc(sc1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-11-5-22(6-12(2)25-11)8-15-18-19-20-23(15)9-16(24)21(4)7-14-10-26-13(3)17-14/h10-12H,5-9H2,1-4H3/t11-,12+
• InChIKey: HTUYXBMXHONLLI-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.37304857
• LogD (pH = 7.4): -0.3127045
• Log P: -0.31188014
• Molar Refractivity: 110.7561 cm^3
• Polarizability: 37.579422 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.28
• LOG S: -0.66
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6