2-(2-methoxyethyl)-8-[3-(1H-pyrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 625406
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cccc(c2)n2cccn2)CCC1=O
• InChI: InChI=1S/C22H28N4O3/c1-29-14-13-24-16-22(9-7-20(24)27)8-3-11-25(17-22)21(28)18-5-2-6-19(15-18)26-12-4-10-23-26/h2,4-6,10,12,15H,3,7-9,11,13-14,16-17H2,1H3
• InChIKey: WBGJDYQKEVJTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-[3-(1H-pyrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-[3-(pyrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-[3-(1H-pyrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3504746
• LogD (pH = 7.4): 1.3505313
• Log P: 1.350532
• Molar Refractivity: 111.3431 cm^3
• Polarizability: 42.784527 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.66
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5