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

• ChemBase ID: 437362
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(nc[nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C13H20N4O4S/c1-9-11(15-8-14-9)5-16-3-10-4-17(22(2,20)21)7-13(10,6-16)12(18)19/h8,10H,3-7H2,1-2H3,(H,14,15)(H,18,19)/t10-,13-/m1/s1
• InChIKey: QSNZJAYDTKDHSO-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9063678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9801474
• LogD (pH = 7.4): -4.724785
• Log P: -4.680894
• Molar Refractivity: 79.5663 cm^3
• Polarizability: 31.5134 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.82
• LOG S: -3.42
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3