(1R,3S)-3-ethoxy-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 543385
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(Cc1nnc(s1)C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)Cc1nnc(s1)C)O
• InChI: InChI=1S/C14H23N3O2S/c1-3-19-12-8-11(18)14(12)4-6-17(7-5-14)9-13-16-15-10(2)20-13/h11-12,18H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: NLBBTNYNGOMBGW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5748605
• LogD (pH = 7.4): -0.3332373
• Log P: -0.23028672
• Molar Refractivity: 80.1513 cm^3
• Polarizability: 30.68102 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -0.69
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4