(3aR,6aR)-2-cyclopentyl-N-[2-(methylsulfamoyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 764998
• Molecular Formular: C15H28N4O3S
• Molecular Mass: 344.47282
• Monoisotopic Mass: 344.18821178
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C15H28N4O3S/c1-16-23(21,22)7-6-18-14(20)15-10-17-8-12(15)9-19(11-15)13-4-2-3-5-13/h12-13,16-17H,2-11H2,1H3,(H,18,20)/t12-,15-/m1/s1
• InChIKey: JNOQAGCDFPCHPT-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-N-[2-(methylsulfamoyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-N-[2-(methylsulfamoyl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-N-{2-[(methylamino)sulfonyl]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.995353
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -7.9481764
• LogD (pH = 7.4): -6.3091106
• Log P: -2.0446117
• Molar Refractivity: 88.6135 cm^3
• Polarizability: 35.78818 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.34
• LOG S: -2.85
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5