5-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 440108
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(=O)[nH]c1)O
• InChI: InChI=1S/C16H23N3O4/c17-5-8-23-13-9-12(20)16(13)3-6-19(7-4-16)15(22)11-1-2-14(21)18-10-11/h1-2,10,12-13,20H,3-9,17H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: CAUPUTQWHVHYKD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.617404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.160283
• LogD (pH = 7.4): -4.181211
• Log P: -2.3677373
• Molar Refractivity: 85.313 cm^3
• Polarizability: 32.83793 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.28
• LOG S: -0.91
• Polar Surface Area: 108.65 Å^2
• Rotatable Bonds: 4