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

• ChemBase ID: 719770
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: [C@]12(C(=O)N3CC=CC3)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)N1CC=CC1
• InChI: InChI=1S/C12H19N3O3S/c1-19(17,18)15-7-10-6-13-8-12(10,9-15)11(16)14-4-2-3-5-14/h2-3,10,13H,4-9H2,1H3/t10-,12-/m1/s1
• InChIKey: JKJOIDPXJLJSOF-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.451305
• LogD (pH = 7.4): -5.04422
• Log P: -2.217978
• Molar Refractivity: 72.2004 cm^3
• Polarizability: 28.517384 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.41
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1