(2S,3R)-2-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-3-hydroxybutanamide

• ChemBase ID: 537153
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C12(c3nc(cs3)CN[C@H](C(=O)N)[C@H](O)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1csc(n1)C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C18H27N3O2S/c1-10(22)15(16(19)23)20-8-14-9-24-17(21-14)18-5-11-2-12(6-18)4-13(3-11)7-18/h9-13,15,20,22H,2-8H2,1H3,(H2,19,23)/t10-,11?,12?,13?,15+,18?/m1/s1
• InChIKey: NZLOKKXQXRWRKK-CBDRHAJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-({[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}amino)-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615616
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.66550076
• LogD (pH = 7.4): 1.5669136
• Log P: 1.607516
• Molar Refractivity: 92.5407 cm^3
• Polarizability: 36.835205 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.01
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 6