N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase ID: 782642
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@@H]1[C@H](CN(C(=O)COC)C1)C1CC1
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)NC(=O)C(=O)c1cccn1C)C1CC1
• InChI: InChI=1S/C17H23N3O4/c1-19-7-3-4-14(19)16(22)17(23)18-13-9-20(15(21)10-24-2)8-12(13)11-5-6-11/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: GZGXYHQWFFBNAZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.378334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.102413215
• LogD (pH = 7.4): -0.10241721
• Log P: -0.10241316
• Molar Refractivity: 87.5817 cm^3
• Polarizability: 33.6685 Å^3
• Polar Surface Area: 80.64 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: -0.43
• LOG S: -2.57
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6