(3aR,6aR)-2-methanesulfonyl-5-(3-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 831423
• Molecular Formular: C14H18N2O5S2
• Molecular Mass: 358.43312
• Monoisotopic Mass: 358.06571369
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccs3)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1ccsc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H18N2O5S2/c1-9-3-4-22-11(9)12(17)15-5-10-6-16(23(2,20)21)8-14(10,7-15)13(18)19/h3-4,10H,5-8H2,1-2H3,(H,18,19)/t10-,14-/m1/s1
• InChIKey: SIPALOJEGPTJET-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1370993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7020456
• LogD (pH = 7.4): -3.3989117
• Log P: -0.32365873
• Molar Refractivity: 84.4027 cm^3
• Polarizability: 32.92308 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2