9-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 318181
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H25N3O3/c24-18-6-2-13-26-20(18)7-11-22(12-8-20)19(25)17-5-1-4-16(14-17)15-23-10-3-9-21-23/h1,3-5,9-10,14,18,24H,2,6-8,11-13,15H2
• InChIKey: MMDDQKQAYLSORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0838653
• LogD (pH = 7.4): 1.0839871
• Log P: 1.0839888
• Molar Refractivity: 110.3144 cm^3
• Polarizability: 37.762127 Å^3
• Polar Surface Area: 67.59 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: 0.18
• LOG S: -3.25
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3