1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 609800
• Molecular Formular: C18H27NO4S
• Molecular Mass: 353.47628
• Monoisotopic Mass: 353.16607935
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCCc1cccs1)O
• InChI: InChI=1S/C18H27NO4S/c20-10-11-23-16-13-15(21)18(16)6-8-19(9-7-18)17(22)5-1-3-14-4-2-12-24-14/h2,4,12,15-16,20-21H,1,3,5-11,13H2/t15-,16+/m1/s1
• InChIKey: RPXDMGGDQOYNIT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89030564
• LogD (pH = 7.4): 0.89030576
• Log P: 0.8903058
• Molar Refractivity: 93.2225 cm^3
• Polarizability: 36.490692 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.71
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7