(3aR,6aR)-2-methanesulfonyl-N-(2-phenoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 535013
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCCOc1ccccc1
• InChI: InChI=1S/C16H23N3O4S/c1-24(21,22)19-10-13-9-17-11-16(13,12-19)15(20)18-7-8-23-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3,(H,18,20)/t13-,16-/m1/s1
• InChIKey: VGRPRNYTFPIXJV-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-N-(2-phenoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-N-(2-phenoxyethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(methylsulfonyl)-N-(2-phenoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3866296
• LogD (pH = 7.4): -3.9797695
• Log P: -1.1532952
• Molar Refractivity: 89.5063 cm^3
• Polarizability: 36.058792 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -4.04
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5