1-methyl-4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 611388
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H25N5O3/c1-21-10-11-22(12-17(21)7-6-14(23)18-9-8-17)16(25)5-3-13-2-4-15(24)20-19-13/h2,4H,3,5-12H2,1H3,(H,18,23)(H,20,24)
• InChIKey: CTMRNEQKIBFTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.504185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.162996
• LogD (pH = 7.4): -2.3987103
• Log P: -1.6921445
• Molar Refractivity: 93.7105 cm^3
• Polarizability: 35.548206 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.76
• LOG S: -1.54
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3