(3aR,6aR)-2-benzyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 732791
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C20H27N5OS/c1-24-9-7-23-19(24)27-10-8-22-18(26)20-14-21-11-17(20)13-25(15-20)12-16-5-3-2-4-6-16/h2-7,9,17,21H,8,10-15H2,1H3,(H,22,26)/t17-,20-/m1/s1
• InChIKey: HXKWUOAAVZFINN-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.714845
• LogD (pH = 7.4): -2.5030768
• Log P: 1.1649039
• Molar Refractivity: 110.0704 cm^3
• Polarizability: 42.78133 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.45
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7