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

• ChemBase ID: 502318
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3cnccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-16-18(14-24(2)23-16)20(28)25-10-7-21(8-11-25)6-5-19(27)26(15-21)13-17-4-3-9-22-12-17/h3-4,9,12,14H,5-8,10-11,13,15H2,1-2H3
• InChIKey: RXPORNYKPKCWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.1493936
• LogD (pH = 7.4): 0.22080104
• Log P: 0.2218125
• Molar Refractivity: 118.0425 cm^3
• Polarizability: 40.374687 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: -0.38
• LOG S: -1.67
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0