(3aS,6aS)-2-(2-methoxyacetyl)-5-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 831043
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1cc(SC)ccc1)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1)SC)C(=O)O
• InChI: InChI=1S/C18H24N2O4S/c1-24-10-16(21)20-9-14-8-19(11-18(14,12-20)17(22)23)7-13-4-3-5-15(6-13)25-2/h3-6,14H,7-12H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: HFAIKEKUZXCCLD-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyacetyl)-5-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyacetyl)-5-{[3-(methylsulfanyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(methoxyacetyl)-5-[3-(methylthio)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.157001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8788342
• LogD (pH = 7.4): -1.885361
• Log P: -1.8779454
• Molar Refractivity: 97.7538 cm^3
• Polarizability: 37.97404 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: 1.42
• LOG S: -3.07
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6