2,2,3,3-tetramethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 858675
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C1(C(C1C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H28N4O2/c1-17(2)15(18(17,3)4)16(24)19-9-12-6-7-22(11-12)13-8-14(23)21(5)20-10-13/h8,10,12,15H,6-7,9,11H2,1-5H3,(H,19,24)
• InChIKey: LXVFZDIXNJUNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetramethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2,3,3-tetramethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 2,2,3,3-tetramethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.839674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64386654
• LogD (pH = 7.4): 0.64386827
• Log P: 0.64386827
• Molar Refractivity: 94.9422 cm^3
• Polarizability: 35.747814 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4