2,2-dimethylpropyl N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamate

• ChemBase ID: 391251
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1c(N2CC(CNC(=O)OCC(C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(OCC(C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O3/c1-16(2,3)11-23-15(22)17-8-12-5-6-20(10-12)13-7-14(21)19(4)18-9-13/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,17,22)
• InChIKey: OOWSFESZRAFUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9315339
• LogD (pH = 7.4): 0.93153477
• Log P: 0.93153477
• Molar Refractivity: 89.2615 cm^3
• Polarizability: 33.51414 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.51
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6