1-[(3aR,6aR)-3a-(2,5-dihydro-1H-pyrrole-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 480794
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: [C@]12(C(=O)N3CC=CC3)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CC=CC1
• InChI: InChI=1S/C14H21N3O3/c1-20-8-12(18)17-7-11-6-15-9-14(11,10-17)13(19)16-4-2-3-5-16/h2-3,11,15H,4-10H2,1H3/t11-,14-/m1/s1
• InChIKey: RYNACVIZHBJYDW-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-3a-(2,5-dihydro-1H-pyrrole-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(3aR,6aR)-3a-(2,5-dihydropyrrole-1-carbonyl)-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethanone
• Synonyms: (3aR*,6aR*)-3a-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-2-(methoxyacetyl)octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.823528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.120521
• LogD (pH = 7.4): -4.7151165
• Log P: -1.8871382
• Molar Refractivity: 75.0528 cm^3
• Polarizability: 28.764338 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.37
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3