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

• ChemBase ID: 839698
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)CC1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)CC1CCCC1
• InChI: InChI=1S/C15H25NO3/c17-12-10-13(18)15(12)5-7-16(8-6-15)14(19)9-11-3-1-2-4-11/h11-13,17-18H,1-10H2/t12-,13+
• InChIKey: OLXSPMKRTATNIW-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-(cyclopentylacetyl)-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): 0.15845707
• LogD (pH = 7.4): 0.15845776
• Log P: 0.15845782
• Molar Refractivity: 72.3875 cm^3
• Polarizability: 28.636408 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.04
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2