1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 613910
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H27N5O2/c1-21-9-10-22(13-17(21)6-5-15(23)18-8-7-17)16(24)4-2-3-14-11-19-20-12-14/h11-12H,2-10,13H2,1H3,(H,18,23)(H,19,20)
• InChIKey: ALEBWSWLKRZDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8868425
• LogD (pH = 7.4): -1.1221216
• Log P: -0.4157942
• Molar Refractivity: 92.6348 cm^3
• Polarizability: 35.423733 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.63
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4