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

• ChemBase ID: 553729
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCCS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)8-7-19-16(21)17-12-18-9-15(17)11-20(13-17)10-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: SEIDMFVETHWEMG-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.516744
• LogD (pH = 7.4): -4.0167546
• Log P: -1.1151123
• Molar Refractivity: 93.7619 cm^3
• Polarizability: 37.569973 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -3.34
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6