(3R,4R)-1-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-4-aminopiperidin-3-ol

• ChemBase ID: 794023
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: C12(c3nc(cs3)CN3C[C@H]([C@@H](CC3)N)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H29N3OS/c20-16-1-2-22(10-17(16)23)9-15-11-24-18(21-15)19-6-12-3-13(7-19)5-14(4-12)8-19/h11-14,16-17,23H,1-10,20H2/t12?,13?,14?,16-,17-,19?/m1/s1
• InChIKey: UCTJXLJDECBVNH-CXPBIMNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2385025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4239883
• LogD (pH = 7.4): -0.4196694
• Log P: 1.9019771
• Molar Refractivity: 95.9511 cm^3
• Polarizability: 38.241806 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -2.62
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3