2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 360954
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(CC(=O)N2CCC3([C@](C[C@H]3O)(OC)C)CC2)c([nH]nc1C)C
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C17H27N3O3/c1-11-13(12(2)19-18-11)9-15(22)20-7-5-17(6-8-20)14(21)10-16(17,3)23-4/h14,21H,5-10H2,1-4H3,(H,18,19)/t14-,16+/m1/s1
• InChIKey: BMSFDTBRCCZLCM-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30899724
• LogD (pH = 7.4): -0.30595767
• Log P: -0.30591875
• Molar Refractivity: 88.7511 cm^3
• Polarizability: 33.849525 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: 0.77
• LOG S: -2.2
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3