5-methoxy-9-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 567528
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2OC)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-3-2-14-26-20(18)9-12-23(13-10-20)19(24)16-6-4-15(5-7-16)17-8-11-21-22-17/h4-8,11,18H,2-3,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: BKWXJUNIPNENON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-methoxy-9-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 5-methoxy-9-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9118931
• LogD (pH = 7.4): 1.9120399
• Log P: 1.9120418
• Molar Refractivity: 100.0012 cm^3
• Polarizability: 39.255856 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.82
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3