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

• ChemBase ID: 857544
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(=O)[nH]c1)O
• InChI: InChI=1S/C16H22N2O5/c19-7-8-23-13-9-12(20)16(13)3-5-18(6-4-16)15(22)11-1-2-14(21)17-10-11/h1-2,10,12-13,19-20H,3-9H2,(H,17,21)/t12-,13+/m1/s1
• InChIKey: UZNBDLPLEWXZHM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587114
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0707955
• LogD (pH = 7.4): -2.0710413
• Log P: -2.0707912
• Molar Refractivity: 83.6555 cm^3
• Polarizability: 31.971582 Å^3
• Polar Surface Area: 99.1 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: -2.42
• LOG S: -0.79
• Polar Surface Area: 102.86 Å^2
• Rotatable Bonds: 4