(3aR,6aR)-2-(2-methoxyethyl)-5-[2-(methylsulfanyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 858295
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(SC)cccc3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1SC)C(=O)O
• InChI: InChI=1S/C18H24N2O4S/c1-24-8-7-19-9-13-10-20(12-18(13,11-19)17(22)23)16(21)14-5-3-4-6-15(14)25-2/h3-6,13H,7-12H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: LXOBZYODFKEKAH-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1410995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6224092
• LogD (pH = 7.4): -1.6255779
• Log P: -1.6214645
• Molar Refractivity: 98.4018 cm^3
• Polarizability: 37.769833 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.49
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6