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

• ChemBase ID: 649770
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)CCCc1cccs1
• InChI: InChI=1S/C16H23NO3S/c18-13-11-14(19)16(13)6-8-17(9-7-16)15(20)5-1-3-12-4-2-10-21-12/h2,4,10,13-14,18-19H,1,3,5-9,11H2/t13-,14+
• InChIKey: WCDZYNXVNPDCNR-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93728113
• LogD (pH = 7.4): 0.93728125
• Log P: 0.9372813
• Molar Refractivity: 82.179 cm^3
• Polarizability: 32.100677 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.58
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4