8-(3-acetyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 697041
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H25N5O3/c1-15(27)17-10-18(24-23-17)20(29)25-9-3-6-21(13-25)7-5-19(28)26(14-21)12-16-4-2-8-22-11-16/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3,(H,23,24)
• InChIKey: CZYVIMKMNLBSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-acetyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-acetyl-2H-pyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.837985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08804488
• LogD (pH = 7.4): -0.14614579
• Log P: -0.013827305
• Molar Refractivity: 107.9893 cm^3
• Polarizability: 40.627003 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.66
• LOG S: -0.67
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 4