9-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 776963
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H25N3O4/c1-26-15-5-2-4-14(12-15)18-16(13-21-22-18)19(25)23-9-7-20(8-10-23)17(24)6-3-11-27-20/h2,4-5,12-13,17,24H,3,6-11H2,1H3,(H,21,22)
• InChIKey: ORYPYJQPJVDQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1112171
• LogD (pH = 7.4): 1.1109849
• Log P: 1.111244
• Molar Refractivity: 101.7132 cm^3
• Polarizability: 39.875626 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.34
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3