N-[(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 484154
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-10(2)14-7-20(8-15(14)18-13(5)22)17(24)9-21-16(23)6-11(3)12(4)19-21/h6,10,14-15H,7-9H2,1-5H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: GPKANANTIGNWHO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3783024
• LogD (pH = 7.4): -0.37830228
• Log P: -0.37830225
• Molar Refractivity: 90.9176 cm^3
• Polarizability: 34.73545 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.56
• LOG S: -2.47
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4