6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 558936
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H19N3O3S/c19-15-4-1-10-7-12(2-3-13(10)17-15)22(20,21)18-6-5-11-8-16-9-14(11)18/h2-3,7,11,14,16H,1,4-6,8-9H2,(H,17,19)/t11-,14+/m0/s1
• InChIKey: NYUFQYRZVXWXQP-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylsulfonyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0553398
• LogD (pH = 7.4): -2.2972436
• Log P: 0.15959089
• Molar Refractivity: 84.113 cm^3
• Polarizability: 32.74646 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.36
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1