N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 858376
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N[C@@H]1[C@H](CN(C1)c1nnccc1)C1CC1
• Canonical SMILES: O=C(CN1C(=O)CN(C1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)c1cccnn1
• InChI: InChI=1S/C17H22N6O3/c1-21-10-16(25)23(17(21)26)9-15(24)19-13-8-22(7-12(13)11-4-5-11)14-3-2-6-18-20-14/h2-3,6,11-13H,4-5,7-10H2,1H3,(H,19,24)/t12-,13+/m1/s1
• InChIKey: XMLWBNNVQULXOB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(3-pyridazinyl)-3-pyrrolidinyl]-2-(3-methyl-2,5-dioxo-1-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5219
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.120421
• LogD (pH = 7.4): -1.1061692
• Log P: -1.1059844
• Molar Refractivity: 94.5109 cm^3
• Polarizability: 35.174595 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.35
• LOG S: -1.97
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5