(1R,3S)-3-(2-hydroxyethoxy)-7-(4-methyl-1,3-thiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 711296
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCO)O)CC2)c(ncs1)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1scnc1C)O
• InChI: InChI=1S/C15H22N2O4S/c1-10-13(22-9-16-10)14(20)17-4-2-15(3-5-17)11(19)8-12(15)21-7-6-18/h9,11-12,18-19H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: UDNHKNJISQBNNA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96929
• LogD (pH = 7.4): -0.96927613
• Log P: -0.96927595
• Molar Refractivity: 82.5092 cm^3
• Polarizability: 31.730309 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.83
• LOG S: -1.33
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4