2-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 754190
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C15H22N4O2/c1-9-5-14(20)19(17-10(9)2)8-15(21)18-6-12(11-3-4-11)13(16)7-18/h5,11-13H,3-4,6-8,16H2,1-2H3/t12-,13+/m1/s1
• InChIKey: LXKCGVUXJYRJDR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• Synonyms: 2-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.597184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6398892
• LogD (pH = 7.4): -2.6356616
• Log P: -0.6608748
• Molar Refractivity: 79.6716 cm^3
• Polarizability: 30.620161 Å^3
• Polar Surface Area: 79.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.04
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 3