(1R,3S)-3-methoxy-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 780546
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c[nH]nc1c1cccc(c1)C)O
• InChI: InChI=1S/C20H25N3O3/c1-13-4-3-5-14(10-13)18-15(12-21-22-18)19(25)23-8-6-20(7-9-23)16(24)11-17(20)26-2/h3-5,10,12,16-17,24H,6-9,11H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: ZBZDWVNJQKRFRJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.813002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.648876
• LogD (pH = 7.4): 1.6487379
• Log P: 1.6489048
• Molar Refractivity: 100.1257 cm^3
• Polarizability: 39.11436 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.47
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3