(3aS,6aS)-2-(ethanesulfonyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 436499
• Molecular Formular: C15H21N3O5S2
• Molecular Mass: 387.47434
• Monoisotopic Mass: 387.09226279
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)C(=O)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C15H21N3O5S2/c1-3-25(22,23)18-6-11-5-17(8-15(11,9-18)14(20)21)13(19)4-12-7-24-10(2)16-12/h7,11H,3-6,8-9H2,1-2H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: VTJWYYUMJNMLKB-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.106504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.602342
• LogD (pH = 7.4): -4.2499347
• Log P: -1.4643754
• Molar Refractivity: 90.6725 cm^3
• Polarizability: 35.934032 Å^3
• Polar Surface Area: 107.88 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: 0.24
• LOG S: -3.54
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 4