6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 756252
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1ccc(=O)[nH]n1)CC=C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-6-13-10-12(3)11-14(7-5-2)20(13)17(22)15-8-9-16(21)19-18-15/h4-5,8-10,13-14H,1-2,6-7,11H2,3H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: RODOTNJYNIQEDF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2H-pyridazin-3-one
• Synonyms: 6-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3501506
• LogD (pH = 7.4): 2.3482356
• Log P: 2.3501754
• Molar Refractivity: 88.4103 cm^3
• Polarizability: 32.761 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.78
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5