3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase ID: 518389
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCc1nc(sc1)N)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCc1csc(n1)N)O
• InChI: InChI=1S/C16H25N3O3S/c1-15(22-2)9-12(20)16(15)5-7-19(8-6-16)13(21)4-3-11-10-23-14(17)18-11/h10,12,20H,3-9H2,1-2H3,(H2,17,18)/t12-,15+/m1/s1
• InChIKey: IJOZZDBSBORRBY-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.661014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16955222
• LogD (pH = 7.4): -0.10926191
• Log P: -0.10843278
• Molar Refractivity: 88.8818 cm^3
• Polarizability: 34.309025 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -2.04
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4