2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 579170
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nc(C)c(cc1=O)C)CCOC
• InChI: InChI=1S/C18H30N4O3/c1-5-6-15-10-21(7-8-25-4)11-16(15)19-17(23)12-22-18(24)9-13(2)14(3)20-22/h9,15-16H,5-8,10-12H2,1-4H3,(H,19,23)/t15-,16-/m0/s1
• InChIKey: TZHBMLLBTDHPJD-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4315217
• LogD (pH = 7.4): -0.6953192
• Log P: 0.5053775
• Molar Refractivity: 97.7423 cm^3
• Polarizability: 37.564255 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.03
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8