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

• ChemBase ID: 647247
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H19N3O2/c1-8-5-9(2)16-13(18)12(8)14(19)17-4-3-10-6-15-7-11(10)17/h5,10-11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m0/s1
• InChIKey: ZTZNDZAHQWYFAA-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.139212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9543047
• LogD (pH = 7.4): -3.5630403
• Log P: -1.0653462
• Molar Refractivity: 73.8121 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.68
• LOG S: -1.84
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1