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

• ChemBase ID: 400481
• Molecular Formular: C15H24N8O2S
• Molecular Mass: 380.46846
• Monoisotopic Mass: 380.17429305
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCc1nc(sc1)N
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1csc(n1)N
• InChI: InChI=1S/C15H24N8O2S/c1-10-5-22(6-11(2)25-10)7-13-19-20-21-23(13)8-14(24)17-4-3-12-9-26-15(16)18-12/h9-11H,3-8H2,1-2H3,(H2,16,18)(H,17,24)/t10-,11+
• InChIKey: IXOMQCUTNJXAPY-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812326
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.68551886
• LogD (pH = 7.4): -0.5678951
• Log P: -0.5662841
• Molar Refractivity: 110.2918 cm^3
• Polarizability: 36.98688 Å^3
• Polar Surface Area: 124.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.57
• LOG S: -2.8
• Polar Surface Area: 124.08 Å^2
• Rotatable Bonds: 7