N-[(3R,5S)-5-(2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-3-yl]-3,5-dimethoxybenzamide

• ChemBase ID: 632118
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C(=O)([C@H]1NC[C@H](NC(=O)c2cc(cc(c2)OC)OC)C1)N1CC=CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CC=CC1
• InChI: InChI=1S/C18H23N3O4/c1-24-14-7-12(8-15(10-14)25-2)17(22)20-13-9-16(19-11-13)18(23)21-5-3-4-6-21/h3-4,7-8,10,13,16,19H,5-6,9,11H2,1-2H3,(H,20,22)/t13-,16+/m1/s1
• InChIKey: CLXRMROSIYYJDR-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-3-yl]-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-[(3R,5S)-5-(2,5-dihydropyrrole-1-carbonyl)pyrrolidin-3-yl]-3,5-dimethoxybenzamide
• Synonyms: N-[(3R,5S)-5-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)pyrrolidin-3-yl]-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.036416
• LogD (pH = 7.4): -1.5655679
• Log P: 0.002057939
• Molar Refractivity: 94.0456 cm^3
• Polarizability: 35.83697 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.15
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5