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

• ChemBase ID: 863688
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nn(cc1)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCn1ccc(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H30N6O/c1-3-27-9-5-18(24-27)14-25-10-7-21(8-11-25)6-4-20(28)26(16-21)15-19-13-22-17(2)12-23-19/h5,9,12-13H,3-4,6-8,10-11,14-16H2,1-2H3
• InChIKey: CGYFWLUNPQPUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8534093
• LogD (pH = 7.4): -0.20404403
• Log P: 0.16729616
• Molar Refractivity: 119.2607 cm^3
• Polarizability: 41.837566 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.04
• LOG S: -3.33
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5