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

• ChemBase ID: 535509
• Molecular Formular: C11H22N4O3S
• Molecular Mass: 290.38238
• Monoisotopic Mass: 290.14126158
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C11H22N4O3S/c1-12-19(17,18)4-3-14-10(16)11-7-13-5-9(11)6-15(2)8-11/h9,12-13H,3-8H2,1-2H3,(H,14,16)/t9-,11-/m1/s1
• InChIKey: AHANPPROMKAISC-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.734578
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -8.48058
• LogD (pH = 7.4): -6.448815
• Log P: -3.091822
• Molar Refractivity: 72.2003 cm^3
• Polarizability: 29.179045 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -2.59
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4