(3aS,6aS)-2-methanesulfonyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 441153
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)C)CCCn1ccnc1C
• InChI: InChI=1S/C15H24N4O4S/c1-12-16-4-7-18(12)6-3-5-17-8-13-9-19(24(2,22)23)11-15(13,10-17)14(20)21/h4,7,13H,3,5-6,8-11H2,1-2H3,(H,20,21)/t13-,15-/m0/s1
• InChIKey: HDJCXSXIFLXPCX-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methanesulfonyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methanesulfonyl-5-[3-(2-methylimidazol-1-yl)propyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.863845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.394216
• LogD (pH = 7.4): -4.5156474
• Log P: -4.431347
• Molar Refractivity: 88.7765 cm^3
• Polarizability: 35.088108 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -5.08
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5