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

• ChemBase ID: 858137
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H24N6O2/c1-14-10-21-15(11-20-14)12-25-13-19(4-2-17(25)26)5-8-24(9-6-19)18(27)16-3-7-22-23-16/h3,7,10-11H,2,4-6,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: NWILFTXQPXNLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65223736
• LogD (pH = 7.4): -0.652729
• Log P: -0.65221375
• Molar Refractivity: 99.7754 cm^3
• Polarizability: 37.75747 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.86
• LOG S: -1.61
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3