1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase ID: 582393
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CCc1n[nH]c(c1C)C)O
• InChI: InChI=1S/C16H25N3O3/c1-10-11(2)17-18-12(10)3-4-15(22)19-7-5-16(6-8-19)13(20)9-14(16)21/h13-14,20-21H,3-9H2,1-2H3,(H,17,18)/t13-,14+
• InChIKey: BQGHGXNSEIAYKK-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362955
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5293251
• LogD (pH = 7.4): -0.52908915
• Log P: -0.52908605
• Molar Refractivity: 83.9886 cm^3
• Polarizability: 31.949177 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.25
• LOG S: -2.96
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3