(3aR,6aR)-2-methanesulfonyl-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 794588
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H23N3O4S/c1-12-4-3-5-14(17-12)6-7-18-8-13-9-19(24(2,22)23)11-16(13,10-18)15(20)21/h3-5,13H,6-11H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: GTGHLVKYMFHGPQ-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8024108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6421785
• LogD (pH = 7.4): -3.6226988
• Log P: -3.6124043
• Molar Refractivity: 88.7543 cm^3
• Polarizability: 35.496304 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -3.08
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4