(1R,3S)-7-[4-(1H-pyrazol-3-yl)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 721086
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1ccc(cc1)c1cc[nH]n1)O
• InChI: InChI=1S/C18H21N3O3/c22-15-11-16(23)18(15)6-9-21(10-7-18)17(24)13-3-1-12(2-4-13)14-5-8-19-20-14/h1-5,8,15-16,22-23H,6-7,9-11H2,(H,19,20)/t15-,16+
• InChIKey: NGFFWGIKOLTEJR-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[4-(1H-pyrazol-3-yl)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[4-(1H-pyrazol-3-yl)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[4-(1H-pyrazol-3-yl)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229657
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.49220824
• LogD (pH = 7.4): 0.49235496
• Log P: 0.4923569
• Molar Refractivity: 90.3333 cm^3
• Polarizability: 35.429 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.39
• LOG S: -2.56
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2