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

• ChemBase ID: 777057
• Molecular Formular: C15H18N2O6S
• Molecular Mass: 354.37822
• Monoisotopic Mass: 354.08855731
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)O)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H18N2O6S/c1-24(22,23)17-7-11-6-16(8-15(11,9-17)14(20)21)13(19)10-2-4-12(18)5-3-10/h2-5,11,18H,6-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: JBNBTLAWPSSLFR-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.46344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0808127
• LogD (pH = 7.4): -4.4754066
• Log P: -1.0535268
• Molar Refractivity: 84.4525 cm^3
• Polarizability: 33.058853 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.55
• LOG S: -2.04
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 2