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

• ChemBase ID: 433260
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)c2ccccn2)CCC1=O
• InChI: InChI=1S/C20H25N5O2/c1-2-24-14-20(7-6-18(24)26)8-11-25(12-9-20)19(27)17-13-16(22-23-17)15-5-3-4-10-21-15/h3-5,10,13H,2,6-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: TYKJDHKBVIIAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93781084
• LogD (pH = 7.4): 0.9225603
• Log P: 0.9380282
• Molar Refractivity: 102.6407 cm^3
• Polarizability: 40.045227 Å^3
• Polar Surface Area: 82.19 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: -0.37
• LOG S: -2.87
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3