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

• ChemBase ID: 715752
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)CCc1cccs1
• InChI: InChI=1S/C15H21NO3S/c17-12-10-13(18)15(12)5-7-16(8-6-15)14(19)4-3-11-2-1-9-20-11/h1-2,9,12-13,17-18H,3-8,10H2/t12-,13+
• InChIKey: WDMFVKMLOWQOPJ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(2-thienyl)propanoyl]-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): 0.4927125
• LogD (pH = 7.4): 0.4927126
• Log P: 0.49271262
• Molar Refractivity: 77.578 cm^3
• Polarizability: 30.267584 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.13
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3