N-[(2S,4R,6R)-2-(2-amino-1,3-thiazol-5-yl)-6-cyclohexyloxan-4-yl]acetamide

• ChemBase ID: 722042
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: c1(sc(nc1)N)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc(s1)N)C1CCCCC1
• InChI: InChI=1S/C16H25N3O2S/c1-10(20)19-12-7-13(11-5-3-2-4-6-11)21-14(8-12)15-9-18-16(17)22-15/h9,11-14H,2-8H2,1H3,(H2,17,18)(H,19,20)/t12-,13-,14+/m1/s1
• InChIKey: YTXGDADZWBTFTF-MCIONIFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2-amino-1,3-thiazol-5-yl)-6-cyclohexyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2-amino-1,3-thiazol-5-yl)-6-cyclohexyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2-amino-1,3-thiazol-5-yl)-6-cyclohexyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7175496
• LogD (pH = 7.4): 1.7588625
• Log P: 1.7594206
• Molar Refractivity: 86.7023 cm^3
• Polarizability: 33.65225 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.2
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3