3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 334457
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H21N3O3/c1-25-14-4-2-12(3-5-14)16-7-6-15(18(23)21-16)19(24)22-9-8-13-10-20-11-17(13)22/h2-7,13,17,20H,8-11H2,1H3,(H,21,23)/t13-,17+/m0/s1
• InChIKey: ILNYJTBBDAWHTF-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-1H-pyridin-2-one
• Synonyms: 3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-6-(4-methoxyphenyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.258215
• LogD (pH = 7.4): -2.8288817
• Log P: -0.7652069
• Molar Refractivity: 95.8573 cm^3
• Polarizability: 36.292095 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.22
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3