9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 326820
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-2-17-13-18(24-23-17)20(28)25-11-7-21(8-12-25)6-3-19(27)26(15-21)14-16-4-9-22-10-5-16/h4-5,9-10,13H,2-3,6-8,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: FKDUWFACMGXINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-ethyl-2H-pyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7850065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60891867
• LogD (pH = 7.4): 0.71530986
• Log P: 0.7186734
• Molar Refractivity: 107.3309 cm^3
• Polarizability: 40.454662 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -1.72
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4