2-(5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}thiophen-2-yl)pyridine

• ChemBase ID: 456412
• Molecular Formular: C16H19N3O2S2
• Molecular Mass: 349.47096
• Monoisotopic Mass: 349.09186886
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1sc(cc1)c1ncccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H19N3O2S2/c1-18-9-7-12-10-19(11-14(12)18)23(20,21)16-6-5-15(22-16)13-4-2-3-8-17-13/h2-6,8,12,14H,7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: LHPGDMGUFPUOOA-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}thiophen-2-yl)pyridine
• IUPAC Traditional name: 2-{5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-ylsulfonyl]thiophen-2-yl}pyridine
• Synonyms: (3aS,6aS)-1-methyl-5-[(5-pyridin-2-yl-2-thienyl)sulfonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12711936
• LogD (pH = 7.4): 1.5729461
• Log P: 1.7578131
• Molar Refractivity: 89.9369 cm^3
• Polarizability: 37.310642 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.32
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2