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

• ChemBase ID: 691889
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-24-15-18(14-23-24)20(28)25-11-7-21(8-12-25)6-4-19(27)26(16-21)10-5-17-3-2-9-22-13-17/h2-3,9,13-15H,4-8,10-12,16H2,1H3
• InChIKey: POCJANOHWFELKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2882091
• LogD (pH = 7.4): 0.37779802
• Log P: 0.37910354
• Molar Refractivity: 118.206 cm^3
• Polarizability: 40.455048 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.3
• LOG S: -1.74
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4