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

• ChemBase ID: 384142
• Molecular Formular: C17H27N7O2S
• Molecular Mass: 393.50698
• Monoisotopic Mass: 393.19469414
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H27N7O2S/c1-11(2)17-19-14(10-27-17)5-18-16(25)9-24-15(20-21-22-24)8-23-6-12(3)26-13(4)7-23/h10-13H,5-9H2,1-4H3,(H,18,25)/t12-,13+
• InChIKey: HAVRPNBUTABDPK-BETUJISGSA-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-{[2-(propan-2-yl)-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-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.145311
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6471774
• LogD (pH = 7.4): 0.70714563
• Log P: 0.7079659
• Molar Refractivity: 115.0608 cm^3
• Polarizability: 39.40812 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.96
• LOG S: -2.78
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6