2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-pyrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 557262
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(C(=O)CCC2(C1)CN(CCCn1nccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)CCCn2cccn2)CCC1=O
• InChI: InChI=1S/C21H30N6O/c1-18-13-23-19(14-22-18)15-26-17-21(7-5-20(26)28)6-2-9-25(16-21)10-4-12-27-11-3-8-24-27/h3,8,11,13-14H,2,4-7,9-10,12,15-17H2,1H3
• InChIKey: UUVDGINQSDXOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-pyrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(pyrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(1H-pyrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3208122
• LogD (pH = 7.4): -1.9275697
• Log P: 0.02213126
• Molar Refractivity: 119.2221 cm^3
• Polarizability: 41.840805 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -2.62
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6