(3aS,6aS)-2-(ethanesulfonyl)-5-(1H-imidazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 843807
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C13H20N4O4S/c1-2-22(20,21)17-6-10-5-16(7-11-14-3-4-15-11)8-13(10,9-17)12(18)19/h3-4,10H,2,5-9H2,1H3,(H,14,15)(H,18,19)/t10-,13-/m0/s1
• InChIKey: SKLXLGBVDXGSGF-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-(1H-imidazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-(1H-imidazol-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(1H-imidazol-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8342493
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6387901
• LogD (pH = 7.4): -4.1508775
• Log P: -3.6616626
• Molar Refractivity: 79.2967 cm^3
• Polarizability: 31.585436 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.04
• LOG S: -4.94
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4