2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 483536
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: n1c(scc1C(=O)N)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1scc(n1)C(=O)N)O
• InChI: InChI=1S/C13H19N3O3S/c1-19-10-6-9(17)13(10)2-4-16(5-3-13)12-15-8(7-20-12)11(14)18/h7,9-10,17H,2-6H2,1H3,(H2,14,18)/t9-,10+/m1/s1
• InChIKey: GTYQXPWEGMJJRU-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18780737
• LogD (pH = 7.4): 0.18780857
• Log P: 0.18780856
• Molar Refractivity: 75.5778 cm^3
• Polarizability: 28.638142 Å^3
• Polar Surface Area: 88.68 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: -1.4
• LOG S: -1.48
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3