2-(dimethylamino)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 754225
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nn3c(c1)CNCC3)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H25N7O/c1-21(2)15-18-14(24)16(19-15)3-6-22(7-4-16)11-12-9-13-10-17-5-8-23(13)20-12/h9,17H,3-8,10-11H2,1-2H3,(H,18,19,24)
• InChIKey: FIPCDILKUBWWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.822344
• LogD (pH = 7.4): -1.6256679
• Log P: -1.0452235
• Molar Refractivity: 102.9358 cm^3
• Polarizability: 34.951336 Å^3
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.56
• LOG S: -1.59
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 3